Center for Hierarchical Materials Design

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2016

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WORKSHOP 3

CHiMaD Materials Data & Analytics for Materials Research Summit

October 31- November 2, 2016(Northwestern University)

You can download a copy of a list of participants and observers here.

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WORKSHOP 2

CHiMaD Buiding an Interoperable Materials Data Infrastructure Workshop

May 2, 2016 (CHiMaD Headquarters)

You can download a copy of the final agenda and list of participants and observers here.

The CHiMaD Building an Interoperable Materials Data Infrastructure Workshop brought together researchers involving major computational and experimental materials data projects in answering two key questions:

• Are we ready to start assembling, from many diverse pieces, a distributed materials data infrastructure that will bring mutual benefit for the U.S. materials community as well as the individual projects involved?
• If so, then what must be done to achieve such connectivity? Can we plan some concrete, low-barrier next steps to reach greater interconnectivity? 

Representative observers from the funding agencies (DOD, DOE, NIST, NSF, ONR) of the National Science and Technology Council (NSTC) Committee on Technology's Subcommittee of the Materials Genome Initiative (SMGI) were present at the event.

The Workshop began with brief updates from projects and then broke into four discussion groups to consider particular aspects of: 1) materials design research, 2) tools & services, 3) infrastructure, and 4) interoperability. Each group also discussed identifying concrete, actionable, low-barrier next steps.

Presentations:

Building an Interoperable Materials Data Infrastructure & Materials Data Facility
Ian Foster (University of Chicago / Argonne National Laboratory)

nanoHUB
Gerhard Klimick (Purdue University)

HUBzero
Michael Zentner (Purdue University)

Materials Project
Qimin Yan (Lawrence Berkeley National Laboratory)

Materials Data Curation System
Sharief Youssef (National Institute of Standards and Technology)

Materials Commons
Brian Puchala (University of Michigan)

National Data Service
Kenton McHenry (National Center for Supercomputing Applications)

ICE System
Matt Jacobsen (Air Force Research Laboratory)

Citrine Informatics
Bryce Meredig (Citrine Informatics)

Materials Simulation Toolkit (MAST)
Tam Mayeshiba (University of Wisconsin)

Open Quantum Materials Database (OQMD)
Vinay Hedge and Logan Ward (Northwestern University)

Harvard Clean Energy Project
Alan Aspuru-Guzik (Harvard University)

AFLOWLIB
Cormac Toher (Duke University)

Timely and Trusted Curation/Coordination (T2C2)
Steve Konstanty (University of Illinois)

Two-Dimensional Crystal Consortium (2DCC-MIP)
Vin Crespi (Pennslyvania State University)

Analysis, Discovery of Interface Materials (PARADIM-MIP)
Lynn Rathbun (Cornell University)

Midwest Integrated Center for Computational Materials (MICCoM)
Marco Giovoni (Argonne National Laboratory)

Materials Resource Registry
Ray Plante (National Institute of Standards and Technology)

Working Group Presentations

Group 1: Materials Research

Group 2: Tools and Services

Group 3: Infrastructure

Group 4: Interoperability

Low-barrier Next Steps Presented at the Workshop

Development of modular data models for materials science as part of the Materials Data Curation System User Community (Available now)
URL:http://mdcs-community.github.io/
Contact: NIST: Zachary Trautt (zachary.trautt@nist.gov)

The NIST Materials Resource Registry software soon to be publicly available on NIST and CHiMaD/MDF (Available Summer 2016)
Contacts: NIST MRR & software: Sharief Youssef (sharief.youssef@nist.gov)
               MDF instance: Ben Blaiszik (blaiszik@uchicago.edu)

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Materials Data Curator System Training

May 3, 2016 (CHiMaD Headquarters)

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Materials Data Curator Workshop 

March 2, 2016 (NIST) 

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WORKSHOP 1

CHiMaD Data, Database & Discovery Workshop I

January 25-26, 2016 (CHiMaD Headquarters)

You can download a copy of the final agenda here.

A list of attendees is available here.

Available presentations:

National Data Services & Midwest Big Data Hub
Ed Seidel

Materials Data Facility
Ian Foster

Working Group I: Infrastructure

Working Group II: Experimental Data

Working Group III: Polymer Nanocomposites Data

Working Group IV: Natural Language Processing (NLP)

Working Group V: DFT

Working Group VI: Building CALPHAD Proto-databases

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2015

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SEMINAR

Towards Predictive ab initio Simulation of Surfaces and Interfaces
Ikutaro Hamada
National Institute for Materials Science, JAPAN

December 14, 2015 (CHiMaD Headquarters)

You can download a copy of the seminar announcement here.

ABSTRACT The Interface between electrode and electrolyte is one of the most important factors, which determines the efficiency of the energy conversion and storage devices, such as fuel cell, solar cell, and battery. Understanding the interface structure and electronic properties is of fundamental importance for the development of new and efficient devises. Periodic density functional theory (DFT) within the local density approximation (LDA) and generalized gradient approximation (GGA) has been routinely used to gain insight into the electrode-electrolyte interface. Yet, the accurate and efficient methods need to be developed to describe the electrochemical interfaces, i.e., electrified interface between electrode and electrolyte.

In this talk, I introduce a method called the effective screening medium (ESM) method[1,2], which enable one to simulate the electrified interface efficiently using a slab geometry. I also discuss recent progress of the van der Waals density functional (vdW-DF)[3-5]. The functional can capture the van der Waals forces, which are essential in the electrode-electrolyte and elctrolyte-electrolyte interfaces.

BIO Dr. Ikutaro Hamada is a MANA researcher at International Center for Materials Nanoarchitectonics, National Institute for Materials Science (NIMS) in Japan. He received his PhD from Osaka University. Prior to NIMS, he was working at Advanced Institute for Materials Research, Tohoku University as an Assistant Professor. He was also working at Institute of Scientific and Industrial Research, Osaka University, as a postdoctoral researcher.

Reference:
[1] M. Otani, O. Sugino, Phys. Rev. B 73, 115407 (2006).
[2] I. Hamada, O. Sugino, M. Bonnet, M. Otani, Phys. Rev. B 88, 155427 (2013).
[3] M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)
[4] K. Berland, V. R. Cooper, K. Lee, E. Schroeder, T. Thonhauser, P. Hyldgaard, B. I. Lundqvist, Rep. Prog. Phys. 78, 066501 (2015).
[5] I. Hamada, Phys. Rev. B 89, 121103 (2014).

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SEMINAR

NIMS Materials Database: Current Status and Future Prospects
Yibin Xu
National Institute for Materials Science, JAPAN

December 9, 2015 (CHiMaD Headquarters)

You can download a copy of the seminar announcement here.

ABSTRACT In addition to experiment, theory and computation, data-driven research is becoming be the fourth method of materials science. The new approach of materials development starts from analyzing a large, comprehensive and systematic data set, by statistical or machine learning methods, discover the relationships between materials process, structure and properties, and then design and optimize the material component and structure in order to obtain the properties required. Materials data and databases are the fundamental of this new approach. During the past tens of years, National Institute for Materials Science has developed a federal materials database system MatNavi, which contains more than 10 materials databases covering the basic and engineering properties of inorganic materials, polymers and structure materials. We have successfully set up a process of data collection and verification from literatures, calculation and experiments, and developed a series of database techniques to fit various types of materials data. To meet the needs of data-driven materials research, a new data platform integrating the conventional database and data analysis and simulation tools is under development. In the presentation, our experiences will be shared, and the challenges and outlook of materials database will be discussed.

BIO Yibin Xu is Group Leader of the Materials Database Group, National Institute for Materials Science, Japan. She earned her first doctor degree of Materials Engineering in 1994 from Shanghai Institute of Ceramics, Chinese Academy of Science, and second doctor degree of Information Science in 2007 from Nagoya University. After working at Shanghai Institute of Ceramics, National Industrial Research Institute of Nagoya, and CTI Co., Ltd., she joint National Institute for Materials Science in 2002. Since then she has been involved in the development and management of NIMS Materials Database System (MatNavi). She is now the Sub Project Leader of Materials Research by Information Integration Initiative (MI2I), a national project funded by MEXT and JST. Meanwhile, as a materials scientist, her expertise focuses on measurement, calculation and prediction of thermophysical property of various materials. Much of her current research centers on heat transportation and thermal engineering of nanostructured materials.

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SEMINAR

Vacuum Induction Melting and Vacuum Arc Remelting of Co-Al-W-X Gamma-Prime Superalloys
Erin T. McDevitt
ATI Speciality Materials

November 11, 2015 (CHiMaD Headquarters)

You can download a copy of the seminar announcement here.

ABSTRACT Since J. Sato et al published the observation of the L12 gamma-prime phase in the Co-Al-W alloy system in 2006, there have been many publications characterizing the structure and properties of these alloys and measuring and assessing the thermodynamics of the alloy system. These publications have demonstrated that Co-Al-W alloys have promise as next generation high temperature materials due to the ability to engineer a high gamma-prime content alloy with a higher gamma-prime solvus and higher melting point than many Ni-base gamma-prime strengthened superalloys. Co-Al-W gamma-prime alloys are interesting as potential cast and wrought alloys because they have a relatively narrow range of solidification temperature and large range of temperature between the gamma-prime solvus and the solidus. This presentation will discuss manufacturing of superalloys used as forging stock for the production of aeroengine components such as rotating turbine disks or structural parts such as engine cases and rings. Material’s characteristics that influence the manufacturability at commercial scale will be discussed with focus on ATI’s experience in assessing the feasibility of manufacturing a cast and wrought billet product in the Co-Al-W-X alloy system. Three 22 kg heats were produced to examine a small range of alloy compositions of potential commercial interest: Co-9Al-9W, Co-9Al-10W-2Ti, and Co-9Al-10W-2Ti-0.02B, respectively. Each heat was vacuum-induction-melted and vacuum-arc-remelted then open-die forged. The as-cast microstructure has been characterized. Hot workability during billetizing will be described and static mechanical properties of hot worked product will be presented.

BIO Erin McDevitt earned his Ph.D. from the Department of Materials Science and Engineering in the at Northwestern University in 1998. His current role is Manager, Research and Development at ATI Specialty Materials in Monroe NC, a global leader in manufacturing Ni-base superalloys, Ti alloys, and specialty steels for aerospace, biomedical, and oil and gas markets. Erin joined ATI in 2005 and has led alloy and product development programs in Ni-base alloys and specialty steels, focusing on the new alloys ATI 718Plus, ATI 425, ATI S240, and ATI 13-8 SuperTough. Erin represents ATI on the Industry Steering Group of MMPDS and has served as ATI Specialty Materials’ Technical Oversight Committee representative to the Metals Affordability Initiative since 2008. Erin has authored or coauthored 20 scholarly research papers in technical journals or conference proceedings, is a frequent presenter at industry technical conferences, and has 8 patents on topics ranging from specialty steels to hot dip galvanizing.

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WORKSHOP

1st CHiMaD Materials Design Workshop
Workshop Organizers: Ricardo Komai, Wei Xiong, Begum Gulsoy

September 24-25, 2015 (CHiMaD Headquarters)

ABSTRACT CHiMaD organized the 1st Materials Design Workshop on September 24-25, 2015 at CHiMaD headquarters in an attempt to further introduce Materials by Design concepts to CHiMaD graduate students and postdoctoral researchers. The goal of this tow-day workshop was to form a Systems Design Chart for each individual CHiMaD research project with the aim to identify the unique materials design goals for each use-case group.

Report from the 1st CHiMaD Materials Design Workshop can be accessed here.

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SEMINAR

Big, Deep, and Smart Data in Energy Materials Research: Atomic View on Materials Functionalities
Sergei V. Kalinin
Oak Ridge National Laboratory

September 21, 2015 (CHiMaD Headquarters, Broadcast Online)

Event flyer can be downloaded from here.

ABSTRACT The development of electron and scanning probe microscopies in the second half of XX century have produced spectacular images of internal structure and functionalities of matter with nanometer and now atomic resolution. Much of this progress since 80ies was enabled by computer-assisted methods for data acquisition and analysis that provided automated analogs of classical storage methods. However, the progress in imaging technologies since the beginning of XXI century has opened the veritable floodgates of high-veracity information on atomic positions and functionality, often in the form of multidimensional data sets containing partial or full information on atomic positions, functionalities, etc. In this presentation, I will discuss the research activity coordinated by the Institute for Functional Imaging of Materials (IFIM), namely pathways to bridge imaging and theory via big data technologies to enable design of new materials with tailored functionalities. This goal will be achieved first through a big data approach – i.e., developing pathways for full information retrieval and exploring correlations in structural and functional imaging. In Scanning Probe Microscopy, this approach is illustrated via full information capture in SPM based on recording and complete analysis of data stream from photodetector. This general-mode (G-Mode) SPM is illustrated for classical SPM modes such as intermittent contact mode SPM, as well as piezoresponse force microscopy and spectroscopy (PFM) and Kelvin probe microscopy. The analysis of the information contact allows deducing in which cases classical signal processing allows unbiased representation of the tip-surface interactions and which it incurs significant information loss. The approaches for full mapping on frequency responses providing complete view of tip-surface interactions are discussed. In electron microscopy, the big data approaches are illustrated by full data acquisition in ptychography and real-space crystallographic mapping. These techniques can be further extended to develop structure property relationships on atomic levels, creating a library of atomic configurations and associated properties. A deep data approach will allow merging this knowledge with physical models, providing input into the Materials Genome program and enabling a new paradigm for materials research based on theory-experiment matching of microscopic degrees of freedom. Finally, a smart data approach will enable algorithms for data identification, expert assessment, and ultimately, control over matter. I will further discuss the extension of similar approaches to mesoscopic imaging and imaging in information domain. This research is supported by the by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division, and was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, BES DOE.

BIO Sergei V. Kalinin is the director of the ORNL Institute for Functional Imaging of Materials and distinguished research staff member at the Center for Nanophase Materials Sciences (CNMS) at Oak Ridge National Laboratory, as well as a theme leader for Electronic and Ionic Functionality on the Nanoscale (at ORNL since 2002). He also holds a Joint Associate Professor position at the Department of Materials Science and Engineering at the University of Tennessee-Knoxville, and an Adjunct Faculty position at Pennsylvania State University. His research interests include application of big data, deep data, and smart data approaches in atomically resolved and mesoscopic imaging to guide the development of advanced materials for energy and information technologies, as well as coupling between electromechanical, electrical, and transport phenomena on the nanoscale

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SEMINAR

Electrochemistry on Nano- and Atomic Levels: Scanning Probe Microscopy Meets Deep Data
Sergei V. Kalinin
Oak Ridge National Laboratory

September 21, 2015 (CHiMaD Headquarters, Broadcast Online)

Event flyer can be downloaded from here.

ABSTRACT Structural and electronic properties of oxide surfaces control their physical functionalities and electrocatalytic activity, and are currently of interest for energy generation and storage applications. In this presentation, I will discuss several examples of high-resolution studies of the electronic and electrochemical properties of oxide surfaces enabled by multidimensional scanning probe microscopies. On the mesoscopic scale, combination of strain- and current sensitive scanning probe microscopies allows to build nanometer-scale maps of local reversible and irreversible electrochemical activities. The use of multivariate statistical methods allows separating the complex multidimensional data sets into statistically significant components which in certain cases can be mapped onto individual physical mechanisms. I will further discuss the use of in-situ Pulsed Laser Deposition growth combined with atomic resolution Scanning Tunneling Microscopy and Spectroscopy to explore surface structures and electrochemical reactivity of oxides on the atomic scale. For SrRuO3, we directly observe multiple surface reconstructions and link these to the metal-insulator transitions as ascertained by UPS methods. On LaxCa1-xMnO3, we demonstrate strong termination dependence of electronic properties and presence of disordered oxygen ad-atoms. The growth dynamics and surface terminations of these films are discussed, along with single-atom electrochemistry experiments performed by STM. Finally, I explore the opportunities for atomically-resolved imaging and property data mining of functional oxides extending beyond classical order parameter descriptions, and giving rise to the deep data analysis in materials research.

BIO Sergei V. Kalinin is the director of the ORNL Institute for Functional Imaging of Materials and distinguished research staff member at the Center for Nanophase Materials Sciences (CNMS) at Oak Ridge National Laboratory, as well as a theme leader for Electronic and Ionic Functionality on the Nanoscale (at ORNL since 2002). He also holds a Joint Associate Professor position at the Department of Materials Science and Engineering at the University of Tennessee-Knoxville, and an Adjunct Faculty position at Pennsylvania State University. His research interests include application of big data, deep data, and smart data approaches in atomically resolved and mesoscopic imaging to guide the development of advanced materials for energy and information technologies, as well as coupling between electromechanical, electrical, and transport phenomena on the nanoscale

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SEMINAR

STUDYING THE MICROMECHANICS OF MARTENSITIC PHASE TRANSFORMATIONS USING HIGH ENERGY DIFFRACTION MICROSCOPY
Aaron P. Stebner
Colorado School of Mines

September 17, 2015 (CHiMaD Headquarters, Broadcast Online)

Event flyer can be downloaded from here.

ABSTRACT Modern theories of the micromechanics of martensitic phase transformations are nearly 80 years mature. Experiments to verify these theories at the micro-scale, however, are a relatively new success, as definitive ex-situ observations of these mechanisms are difficult. New non-destructive in-situ High-Energy Diffraction Microscopy (HEDM) techniques are being developed to address this gap. Nickel-Titanium and Iron-Palladium shape memory alloys, and also 301L Stainless Steel, have been used as model materials in the first experiments. In this presentation, we will review the new micromechanical insights arising from these experiments. We will conclude with a generalization of the capabilities created by these new experiments as they may be applied to other solid materials where the kinematics of microstructural interfaces play critical roles in defining material performances, such as functional ceramics and soft magnets.

BIO Aaron is an Assistant Professor in Mechanical Engineering and Materials Science at Colorado School of Mines. He received his Ph.D. from Northwestern University and was a Postdoctoral Scholar at the Graduate Aerospace Laboratories of the California Institute of Technology. He received an NSF-CAREER award in Mechanics of Materials and Structures for his work developing 3D in-situ X-ray diffraction experiments to study multiaxial micromechanics of phase transformations and plasticity in solids. He currently serves as President of the ASM International Organization for Shape Memory and Superelastic Technologies (SMST) and also Chair of the International Conference on Martensitic Transformations (ICOMAT).

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SEMINAR

Multi-scale Finite Element Modeling in Structural Metals
Dr. Ikumu Watanabe
National Institute for Materials Science (NIMS), Japan

August 19, 2015 (CHiMaD Headquarters, Broadcast Online)

Event flyer can be downloaded from here.

ABSTRACT Two-scale finite element analysis based on mathematical homogenization method is one of scale-coupling approaches between macro-scale and micro-scale. In this approach, the micro-scale finite element analyses behave as the macroscopic constitutive model at macro-scale. Currently it is difficult to apply this approach to practical nonlinear problems due to the high computational efforts. To overcome this practical obstacle, we proposed the micro-macro decoupled scheme using Numerical Material Testing [1]. Finite element modeling of microstructure is namely the key element in this framework and also challenging especially in structural metals. We have developed techniques and models to define the objective microstructure; e.g. An anisotropic constitutive model was proposed on the basis of Numerical Material Testing couping with DFT calculation [2]. Here one of major difficulties to apply the framework to materials R&D is the determination of material constants in nonlinear constitutive models on a finite element model of microstructure. For this subject, some attempts have been conducted to characterize the microscopic material behaviors using material database, microscopic experimental testing and atomistic computations.

BIO Dr. Ikumu Watanabe is a senior researcher in National Institute for Materials Science (NIMS), Japan. He studies multi-scale modeling based on continuum mechanics and its applications to material R&D. He has participated numerous projects in Japan. He received his Ph.D from Tohoku University in 2006. After staying at Swansea University as JSPS (Japan Society for the Promotion of Science) research fellow, he worked for TOYOTA Central R&D Labs. Then he moved to NIMS in 2010. He has been at Northwestern University (NU) since September 2013 until August 2015 to strengthen relationships between NU and NIMS at NU-NIMS Center for Materials Innovation. He won young researchers awards from JSCES (Japan Society for Computational Engineering and Science) and ISIJ (Iron and Steel Institute of Japan).

[1] I. Watanabe and K. Terada, A method of predicting macroscopic yield strength of polycrystalline metals subjected to plastic forming by micro-macro de-coupling scheme, Inter. Jour. Mech. Sci., pp.343-355, Vol.52, 2010.
[2] I. Watanabe et al., Multiscale prediction of mechanical behavior of Ferrite-Pearlite steel with Numerical Material Testing , Inter. Jour. Numer. Meth. Engrg., pp.829-845, Vol.89, 2012.

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SEMINAR

Multiscale Simulation of Steel and Aluminum Alloy Sheets using Phase Field and Crystal Plasticity Finite Element Methods: From Microstructure to Sheet Metal Forming
Prof. Akinori Yamanaka
Tokyo University of Agriculture and Technology, Japan

July 31, 2015 (CHiMaD Headquarters, Broadcast Online)

Event flyer can be downloaded from here.

ABSTRACT The mechanical properties of steel and aluminum alloy sheets are strongly affected by their underlying microstructures. Therefore, it is very essential for controlling the properties of sheet metals to predict microstructure evolutions during recrystallization, phase transformations and so on. Recently, the phase-field method has attracted much attention as one of the most powerful numerical tool to simulate microstructure evolutions in materials. On the other hand, the crystal plasticity finite element method has been widely used for predicting plastic deformation behavior of metallic materials on the basis of its microstructures and crystallographic textures. In our research, we have developed multiscale simulation models to predict microstructure evolutions and plastic deformation behavior of sheet metals using the phase-field and the crystal plasticity finite element methods. In this seminar, some topics of our research will be introduced. The first topic includes a large-scale multi-phase-field simulation of grain growth in a polycrystalline system with finely dispersed second-phase particles using the TSUBAME2.5 GPU-supercomputer of Tokyo Institute of Technology. As the second topic, numerical and experimental investigation of biaxial tensile deformation behavior of a 5000 series aluminum alloy sheet will be presented. In this study, we simulated the biaxial tensile deformation of the aluminum alloy sheet by using the crystal plasticity finite element method based on crystallographic texture data. Furthermore, the yield function and its parameter identified by the simulation were applied to plastic forming simulation of the alloy sheet. The simulation results were experimentally verified using the biaxial tensile test with a cruciform specimen (T. Kuwabara et al., J. Mater. Proc. Technol., 80-81 (1998), 517-523.) and the sheet metal forming test.

BIO Prof. Akinori Yamanaka is an associate professor at Department of Mechanical Systems Engineering at Tokyo University of Agriculture and Technology, Japan. He received his Ph. D. from Kobe University, Japan in 2008. Dr. Yamanaka worked at Department of Mechano-Aerospace, Tokyo Institute of Technology as an assistant professor during 2008-2012. Dr. Yamanaka published more than 50 papers related to the research on phase-field modeling of diffusional and displacive solid phase transformations in steels [1,2] and crystal plasticity finite element simulation of sheet metal forming. In 2011, Dr. Yamanaka and co-workers won the ACM Gordon Bell Prize Special Achievements in Scalability and Time-to-Solution for the achievement of extreme large-scale phase-field simulation of dendritic solidification in Al-Si binary alloy.

[1] A. Yamanaka, T. Takaki, ISIJ International, 54 (2014), 2197-2925.
[2] A. Yamanaka, T. Takaki, Y. Tomita, Materials Science and Engineering A, 491, (2008), 378-384.

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SEMINAR

From Atoms to Alloy Engineering Behaviour
Prof. David Dye
Imperial College London, England

July 27, 2015 (Northwestern University)

Event flyer can be downloaded from here.

ABSTRACT In this talk, I will examine two main topics, the behaviour of titanium alloys in gas turbines and the development of new Co/Ni superalloys. Titanium alloys, whilst generally possessing very good specific fatigue strengths, do suffer from some cracking modes which are occasionally of concern to gas turbine manufacturers. Hot Salt Stress Corrosion Cracking is one issue that we have recently been concerned with, which leads to hydrogen embrittlement at the crack tip. We will examine some post mortem analysis of a real crack, in an attempt to shed light on the cracking mechanism. This will lead us into a discussion of LCF cracking in vacuum and in air, and the examination of the behaviour of subsurface cracks using X-ray tomography. It will also lead us to dwell fatigue, and I will present recent work on alpha2 precipitation, which is strongly implicated in dwell. Turning then to Co/Ni alloys, the recent discovery of the L12 coherent Co3(Al,W) precipitate has excited much interest in the development of a new class of Co superalloys. I will outline the development philosophy underlying our recent patents on this subject, discuss the current status of this work and the challenges still to be overcome, and the underlying scientific issues to be explored.

BIO David Dye is a professor in the Department of Materials at Imperial, which he joined in 2003 from the National Research Council in Chalk River, Canada. His undergraduate degree and PhD were from Cambridge University, on the weldability of nickel-base superalloys. His postdoc work in Chalk River concerned the devleopment of neutron diffraction measurements in micromechanics, in situ welding and single crystal superalloys. He has also worked at a number of nuclear sites, beginning at Berkeley labs in the UK. At Imperial, he has been a hall Warden, Senior Tutor and teaches phase diagrams, stress tensors and alloying. He has graduated 16 Phd students and is widely cited for his work of titanium and nickel alloys. In 2010 David was awarded the IOM3 Harvey Flower Titanium Prize.

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SEMINAR

Bio-inspired Self-Healing Ceramics for Turbine Blade Applications
Dr. Toshio Osada
National Institute for Materials Science (NIMS), Japan

June 25, 2015 (CHiMaD Headquarters, Broadcast Online)

Event flyer can be downloaded from here.

ABSTRACT Self-crack-healing is one of the most valuable bio-inspired phenomena to overcome the reliability degradation of structural ceramics that are caused by cracking in service. The reason is that the self-healing is triggered by crack initiation itself and autonomically attains complete strength recoveries through the high temperature oxidation of SiC. The feature allows the self-healing ceramic to be an attractive candidate for next generation high-temperature materials which can be used as gas turbine components, i.e., turbine blade and stator vane. In this seminar, we introduce the self-healing behaviors of the oxidation-induced self-healing ceramics such as Alumina/SiC composites. Then, we discuss the mechanism and possible models of strength recoveries by self-healing together with its potential application as turbine blade.

BIO Dr. Toshio Osada is a researcher at the Structural materials Unit in National Institute for Materials Science (NIMS), Japan. He received his Ph.D. from Department of Materials Science and Engineering at Yokohama National University (YNU) in 2009. After working at high temperature material center in NIMS as a postdoctoral researcher, he worked at YNU as an assistant professor before returning to NIMS as a researcher. Dr. Osada published more than 30 papers related to the research on high temperature materials such as Ni-Co base superalloy [1] and self-crack-healing ceramics [2] for the jet engine turbine disk and blade applications.

[1] Osada et al. “Optimum microstructure combination for maximizing tensile strength in a polycrystalline superalloy with a two-phase structure” Acta Materialia, 61, (2013) 1820-1829.
[2] Osada et al. “Self-crack-healing behavior in ceramic matrix composites”, Advances in Ceramic Matrix Composites, Woodhead Publishing Ltd, (2014) 410-441

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WORKSHOP

US-Japan Materials Genome Workshop

June 23-24, 2015

Location: International Congress Center "Epochal Tsukuba"
 2‐20‐3, Takezono,Tsukuba, Ibaraki, 305‐0032, Japan

Please see the event flyer for more information.

Workshop rationale: Structural materials play a central role in National physical infrastructure development, and both the US and Japan have concerted efforts in developing structural materials for applications in maintaining, and improving their large‐ scale physical infrastructure. In addition, both nations have efforts to discover, design, and deploy advanced structural materials for dynamic applications as in aerospace and power generation industries. These are major undertakings that require a concerted effort ranging from fundamental materials science research, to acquiring, curating, and maintaining high‐quality data, and, ultimately, to manufacturing products that are energy efficient, environmentally sustainable, and durable. The goals of this and subsequent workshops is to bring together a diverse group of researchers from the US and Japan to discuss ways to use predictive theory and modeling, combined with machine learning, data mining, and rapid‐acquisition of experimental data to produce highly efficient and low‐cost manufactured products.

Workshop goal: This workshop will strive to develop a collaborative framework for complementary joint research using the mate‐ rials genome and concurrent engineering paradigm to meet the development goals set by each country. To this end, we have designed a 2‐day agenda with 5 plenary speakers and 30 distinguished colleagues in the field to lecture and lead 5 parallel sessions. The workshop will identify both important scientific and engineering challenges in materials topics including metals, polymer composites, and ceramics. A final report, to be drafted after the workshop conclusion, will inform and guide potential collaborations and implementation.

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WORKSHOP

International Workshop on Advanced Co-based Superalloys: 3.0

June 23-24, 2015

Location: NIST, Gaithersburgh, MA

Please see the event flyer and agenda for more information.

Invited Speakers Include:

• Prof. Rajarshi Banerjee, University of North Texas
• Prof. Kamanio Chattopadhyay, Indian Institute of Science
• Prof. David Dunand, Northwestern University
• Prof. Qiang (Charles) Feng, University of Science and Technology Bejing
• Dr. Thomas Hammerschmidt, RUB, Bochum
• Prof. Haruyuki Inui, Kyoto University
• Dr. Erin McDevitt, ATI Metals
• Dr. Steffen Neumeier, FAU Erlangen-Nürnberg
• Prof. Toshihiro Omori, Tohoku University
• Dr. Mauro Palumbo, RUB, Bochum
• Prof. Florian Pyczak, Helmholtz-Zentrum Geesthacht
• Prof. David Seidman, Northwestern University
• Prof. Sannakaisa Virtanen, FAU Erlangen-Nürnberg

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SEMINAR

Elucidating the Role of Boron in Extending Persistence in Eu²⁺ and Dy³⁺ co-doped Sr₄Al₁₄O₂₅ by Cathodoluminescence, STEM-EDXS, and Electron Diffraction
Cleva W. Ow-Yang
Department of Materials Science and Engineering, Sabanci University, Turkey

June 23, 2015 (CHiMaD Headquarters, Broadcast Online)

Event flyer can be downloaded from here.

ABSTRACT Strontium aluminate ceramic powders co-doped with Eu and Dy (SAED) luminesce with high intensity and remarkably long afterglow persistence. Such a capability for energy storage and delayed emission of light offers enormous potential for energy efficient lighting and safety signage applications. It has been well known over the last 15 years that B dramatically extends the persistent afterglow from minutes to longer than 14 hours, attributed to thermally stimulated de-excitation of Eu electrons from 4f⁶5d¹ to 4f⁷ states. Despite substantial efforts computationally and experimentally, which have involved materials synthesis and structural-optical characterization to extract global information, there is still a lack of consensus on the actual mechanism of the extended persistence. To elucidate the mechanism(s) by which B extends the afterglow persistence, we investigated the cathodoluminescence (CL) behavior in 1 mol% Eu²⁺ and 1 mol% Dy³⁺ co-doped Sr₄Al₁₄O₂₅ (S4A7) without B and doped with 4.5 mol% B, using the nano-scale resolution capabilities of a dedicated scanning transmission electron microscope (STEM). We also analyzed the phase of these samples by electron diffraction analysis and their chemistry by STEM-EDXS. In this talk, I will present our results comparing the CL spectrum images and the STEM-EDX spectrum images. Boron strongly influences the microstructural evolution by promoting the growth of large crystals of the long persistence S4A7 phase and is also associated with homogenizing the distribution of Eu²⁺ in the S4A7 structure.

BIO Cleva Ow-Yang obtained her Ph.D from Brown University and then worked as a Chateaubriand Science & Technology fellow at Thales, Orsay and later as a Humbolt Fellow at Max Planck Institute, Stuttgart. She is now an Associate professor at Sabanci University, Turkey and also was a visiting professor at MIT. Her research is focused on the theme of Manipulation and Management of Light Through Materials Engineering. She was also the organizer of a workshop on Thermodynamics of Interfaces in 2012 and the NanoLegos workshop, an international workshop on construction with nanoscale building blocks in 2011, both at Sabanci University, Turkey

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WORKSHOP

Sheet Metal Forming Workshop and NADDRG Meeting
May 4 - May 5, 2015

Location: Rebecca Crown Center, Hardin Hall (633 Clark St. Evanston, IL 60208)

This workshop will bring together a select group of key academic and industry leaders to discuss and identify critical gaps, technology advancements, and innovations that could transform sheet metal forming. The program will launch a roadmapping process to guide and stimulate action to enhance the industry and U.S. competitiveness.

Please see http://sheetmetal-roadmap.northwestern.edu for more information.

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SEMINAR

Combining X-Ray Scattering and Materials Modeling for Directed Self Assembly Morphology Measurements
Dr. Joseph Kline, Materials Science and Engineering Division, NIST

April 30, 2015 (CHiMaD Headquarters, Broadcast Online)

Event flyer can be downloaded from here.

ABSTRACT The semiconductor industry is pushing the limits of conventional optical lithography. Directed self assembly (DSA) of block copolymers (BCP) is one of the leading candidates for extending lithography to ever smaller features sizes. One of the critical questions remaining for BCP-based lithography is the buried structure and potential 3D defects not visible with surface characterization methods such as SEM and AFM. We have developed a scattering method using resonant soft X-rays to determine the buried shape of the BCP interface in samples that otherwise have no contrast. We solve the shape using an inverse, iterative method to create trial shapes and match their simulated scattering to the data. The shapes determined from the measurement match theoretical predictions for a series of different processing conditions. The inverse, iterative method is computationally demanding and limits the models to simple shapes with a small number of parameters. We are currently working to directly integrate the materials modeling into the fitting of the scattering data to allow the determination of more complicated, physics-constrained shapes including 3D information about the BCP structure. Additionally, the integration of scattering data into materials models will help constrain the modeling space to structures consistent with the measured samples.

BIO R. Joseph Kline currently leads the Dimensional Metrology for Nanomanufacturing project at NIST. His research interests include the development and application of synchrotron-based x-ray diffraction and scanned probe microscopy for morphology characterization of organic semiconductors, and x-ray based dimensional metrology of nanostructures for the semiconductor industry. He received a Ph.D. in Materials Science and Engineering from Stanford University in 2005. He has published more than 60 articles, 4 book chapters, and given more than 30 invited presentations. He was recently awarded the Presidential Early Career Award for Science and Engineering.

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SEMINAR

Low-dimensional Semiconductors for Electronics, Sensors, and Energy
Dr. Albert Davydov, Materials Science and Engineering Division, NIST

April 30, 2015 (CHiMaD Headquarters, Broadcast Online)

Event flyer can be downloaded from here.

ABSTRACT In addition to conventional thin films for semiconductor devices, low-dimensional nanostructures such as nanowires and atomically thin layers have attracted considerable attention due to their unique electronic, magnetic, optical, thermal and mechanical properties, complemented with superior structural quality and high surface-to-volume ratio. Semiconductor nanowires and graphene-like 2D layers are emerging as potential nanoscale building blocks for on-chip integration for flexible hybrid electronics, sensors, photodetectors, batteries, etc. To realize new applications, the controlled fabrication of nanowires and 2D layers with defined geometries and electronic properties as well as their integration with planar device structures is required. This talk discusses fabrication and characterization of silicon and gallium nitride nanowire materials and devices, including single and arrayed nanowire transistors, chemical and bio- sensors, Li-ion batteries, and LEDs. A special case of developing scalable periodic arrays of vertically aligned GaN core-shell nanostructures for p-i-n photodetectors, realized with a combination of top-down etch and subsequent chemical vapor deposition is presented. The 2D-layer research is illustrated by fabrication and testing of field-effect-transistors (FETs) composed of mono- to few-layer MoS2 thin films, where device transport characteristics are governed by inter-layer coupling and electrically active surface states. Strategies to overcome hurdles toward fabricating large-area nanowire and 2D-layer material and device platforms will be discussed.

BIO Albert Davydov received his Ph.D. in Chemistry from Moscow State University (Russia) in 1989. He joined NIST in 2005 and is now active in the area of semiconductor nanowires and 2D materials and devices. He is presently a Leader of Functional Nanostructured Materials Group, and a Project Leader on Low-dimensional semiconductors for sensors, optoelectronics and energy applications at the Materials Science and Engineering Division at National Institute of Standards and Technology (NIST, Gaithersburg, MD). Dr. Davydov's expertise is with metal and semiconductor materials bulk crystal growth, thin film deposition, and the processing and characterization of a wide range of nanostructured electronic materials and device structures, including silicon, gallium nitride and metal oxide nanowires and transition metal dichalcogenide 2D layers. He serves as a Head of the Semiconductor Task Group for the International Centre for Diffraction Data (ICDD); Co-chair of the Reference Materials Task Group on Compound Semiconductors at ASTM; Leader of the review team for the NSF-NRI program on Nanoelectronics for 2020 and Beyond, and co-organizer of the 6th International Conference on One-dimensional Nanostructures (ICON-2016).

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SEMINAR

TMS Initiatives Related to ICME, MGI, Manufacturing, and Energy
Dr. George Spanos
Technical Director, The Minerals, Metals & Materials Society (TMS)

March 24, 2015 (Northwestern University)

Event flyer can be downloaded from here.

ABSTRACT In the current TMS strategic plan, there are two technically-oriented strategic thrusts, centered about: (1) materials and manufacturing innovations, and (2) materials solutions for energy and environmental challenges. These two thrusts include a number of TMS activities in the form of meetings and conferences, publications, continuing education, and roadmapping studies. This presentation will provide an overview and highlights of a number of these activities. Both of the TMS technical strategic thrusts include efforts related to two broader activities within the Materials Science and Engineering Community: Integrated Computational Materials Engineering (ICME), and the Materials Genome Initiative (MGI). The TMS initiatives highlighted in this talk will thus be centered about ICME, MGI, manufacturing, and energy and sustainability. The presentation will conclude with a brief discussion of ways that those interested can get involved in some of these initiatives.

BIO George Spanos is the Technical Director of The Minerals, Metals & Materials Society (TMS), a professional society headquartered in Warrendale, PA. As TMS Technical Director, Dr. Spanos is responsible for the technical direction of TMS, and contributes to the development and execution of the society’s strategic plan. He received his B.S., M.E., and Ph.D. degrees in Metallurgical Engineering and Materials Science from Carnegie Mellon University. In 1989 he joined the Naval Research Laboratory (NRL) as a staff scientist, in 1994 was promoted to Section Head at NRL (Microstructural Evolution Section), and in June of 2010 joined TMS as their Technical Director. Dr. Spanos is author/co-author of over 100 technical publications which have been cited more than 2,900 times, in the field of phase transformations, processing-structure-property relationships, 3D materials analyses, and Integrated Computational Materials Engineering (ICME). Some of his past and present professional affiliations include: member of the Board of Governors of Acta Materialia Inc. (2008-2010), past chairman (1999) and member (1996-1999) of the Joint Commission for Metall. and Materials Trans., Chairman (1995-1996) and Key Reader (1992 - present) of the Board of Review of Metall. and Materials Trans. A. Some of his awards include: Fellow of ASM-International (2004), Marcus A. Grossman Award for best article in Metall. and Mat. Trans. for authors under 40 (2001), two Technology Transfer Awards at NRL (2000, 2005), and the NRL 2009 Commanding Officer’s Award for Achievement in Equal Employment Opportunity (EEO).

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MEETING

Materials Technology Laboratory / Steel Research Group
31th Annual Review Meeting

March 23-24, 2015

Location: Northwestern University, Evanston, IL

The final agenda of the meeting can be downloaded from here.

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WORKSHOP

CHiMaD Phase Field Methods Workshop

January 9, 2015

Location: Northwestern University, Evanston, IL

The final agenda of the meeting can be downloaded here.

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2014

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SEMINAR

Architectured Steels
Toshihiko Koseki, Sc.D, Professor
Department of Materials Engineering, The University of Tokyo, JAPAN

December 11, 2014 (Northwestern University)

Event flyer can be downloaded from here.

ABSTRACT As a novel route to achieving higher-performance steels, architectured multilayer steel has been investigated by combining high-strength steel and high-ductility steel in layer structure. Controls of layer geometry, microstructure of the layers and interfacial strength between the layers are key factors of the design of this architecture steel. Well-designed multilayer steels exhibit improved combinations of strength and ductility over existing monolithic steels, and excellent deformation behaviors under high-strain-rate deformation and good formability for automotive applications. The concept of multilayer steels has been confirmed by different combinations of steels and extended to combinations with non-ferrous alloys, such as Mg-steel multilayer composite.

BIO Dr. Toshihiko Koseki is a professor at the Department of Materials Engineering in the University of Tokyo, Japan. His research focuses on understanding and controlling the microstructure and properties of metallic materials and heteroͲmaterial interfaces. His current research involves the development of new steels through metal-metal lamination and dispersion of inoculants for novel microstructure, and deformation behavior of nanocrystalline metals and metal-nitride interfaces.

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SEMINAR

INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING AND THE MATERIALS GENOME INITIATIVE:
ACTIVIES AT THE HERO-m CENTER
Annika Borgenstam, Materials Science and Engineering, KTH, Sweden

December 4, 2014 (Northwestern University)

Event flyer can be downloaded from here.

ABSTRACT The concept of integrated computational materials engineering (ICME) has emerged over the last decade as a powerful method to design materials for targeted performance and it has been defined as “… the integration of materials information, captured in computational tools, with engineering product performance analysis and manufacturing-process simulation”. With materials information is meant curated data sets, structure-property models, processing-structure relationships, physical properties and thermodynamic, kinetic and structural information. Within ICME there is a need for databases to be used in models and computational tools, the materials genome, which may be defined as a set of information (models and databases) allowing prediction of materials structure and properties as well as their response to processing and usage conditions.

The Hero-m center was launched in 2007 as a collaborative effort between KTH and Swedish industry with the aim of developing the methods for materials design along the principles of ICME. The mission is to develop the tools and competence for fast, intelligent and cost efficient materials development for Swedish industry. The center is funded jointly by Swedish VINNOVA, the industrial partners and KTH and the total budget is ca 200 MSEK over a period of 10 years.

BIO Annika Borgenstam is professor in Micro and Nano structures in Alloys at the Department of Materials Science and Engineering at KTH Royal Institute of Technology in Stockholm, Sweden. Her work is on the structure of metallic materials from nano- to micro level, focusing on the understanding of how a particular structure is formed and how it can be modified. The emphasis is on the theoretical and experimental analysis of these structural transformations, with particular focus on the link between thermodynamic and kinetic properties and transformation mechanisms. The main objective is to develop models that describe how the structures are formed which can be used in the design of new materials or to improve already existing materials. Although the models are the focus, it is necessary to work experimentally to increase the understanding of the transformations that are to be described, as well as to verify developed models.

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SEMINAR

The Materials Genome Initiative and the "Data Revolution"
Dr. Carelyn E. Campbell, NIST - Materials Science and Engineering Division

October 28, 2014 (Northwestern University)

Event flyer can be downloaded from here.

ABSTRACT As announced in 2011, the goal of the Materials Genome Initiative is to reduce the time and cost of material development and deployment by fifty percent. To reach this goal, a materials data infrastructure is evolving that includes the integration of a variety of workflow and data curation tools, repositories and registries. Central to this data infrastructure and the materials design process are phase-based property data (e.g. phase transformation temperatures, diffusivities, molar volumes, elastic coefficients and thermal expansion coefficients). These data sets are diverse in type, semi- structured, and often missing essential metadata and thus, present significant challenges to curate, share and transform. NIST is developing a variety of tools to address these challenges, including a materials-based digital repository and a web-based curation tool, the Materials Data Curator (MDC). The NIST digital materials repository is a customized version of the DSpace software, an open-source digital repository software that enables users to curate and share a wide variety of digital content including text, images and video. The web-based MDC allows users to store data in a non- relational database, use semantic-based technologies and integrate with a variety of workflow tools. The curation of a set of experimental diffusion data and a set of simulation data using the MDC will be demonstrated. Successful implementation of these and other data curation tools and repositories will enable more efficient materials design methods and new opportunities to integrate data science tools with materials science.

BIO Carelyn Campbell is the leader of the Thermodynamics and Kinetics group in the Materials Science and Engineering Division in the Material Measurement Laboratory at the National Institute of Standards and Technology (NIST). Her research is focused on the development of a materials data infrastructure for phase-based property data and on diffusion in multicomponent multiphase systems. Since 2003, she has sponsored the annual NIST Diffusion Workshop series, which brings together experimentalists and theorists to improve the development of diffusion mobility databases and the prediction of diffusion controlled microstructure evolution in multicomponent multiphase systems. She received both her BS and PhD in Materials Science and Engineering from Northwestern University. She began her tenure at NIST in 1997, as a National Research Council Postdoctoral Fellow. In 2010, she received a Bronze Medal from the Department of Commerce for superior federal service in leading the NIST Diffusion Workshop series.

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SEMINAR

An Insider View on Scientific Publishing
Dr. Baptiste Gault, Journal Publisher, Materials Science, Elsevier Ltd.

October 9, 2014 (Northwestern University)

Event flyer can be downloaded from here.

ABSTRACT Elsevier is the world-leading scientific publishing company, with almost 25% market share across most fields within science, technology and medicine. Although researchers interact with the publishing industry on a daily basis, when using databases to search for papers for their own research or when trying to get their articles published, yet the internal mechanisms of scientific publishing are usually quite obscure to the scientific community.

I will kick start with a general presentation, aiming to throw light on our roles within the research community, which encompass i.e. article selection by editors, overseeing peer-review, dissemination and enabling access. I will also touch on the global move towards making research data more easily available to researchers, and how publishers contribute to facilitating this by developing an infrastructure to link to data repositories or make data readily available alongside articles. An interactive Q&A session will follow, during which I will dwell on aspects that are of particular interest to the audience, and try my best to answer all your questions.

BIO Baptiste Gault After a PhD in France (University of Rouen, 2006), developing the pulsed-laser atom probe microscope, I worked as research scientist at The Australian Centre for Microscopy & Microanalysis at The University of Sydney (Australia), as Marie Curie postdoctoral fellow at the Department of Materials, University of Oxford (UK), again at The University of Sydney on a joint position with the Australian Nuclear Science & Technology Organization. After a short stint as assistant professor at McMaster University (Canada), I moved into my role of Publisher at Elsevier Ltd. in Dec. 2012. Over 2005–2014, I have authored more than 65 peer-reviewed research articles in international journals, reviewed close to 60 manuscripts for 15 different journals. I have written a book on atom probe tomography, given more than half a dozen invited talks and been symposium or session chair at international conferences and workshops, and have given invited lectures and seminars in major universities in China, the USA, France, Germany, and Japan.

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SEMINAR

Martensitic Transformations in Steel: A Mesoscale Study
Dr. Hemantha Kumar Yeddu, Theoretical Division, Los Alamos National Laboratory

Obtober 6, 2014 (Northwestern University)

Event flyer can be downloaded from here.

ABSTRACT The martensitic transformation (MT) that occurs in several engineering materials, such as steels, Zirconium (Zr) alloys and Titanium (Ti) alloys leads to some interesting material properties. In the present work a physically based 3D elastoplastic phase-field model is developed to study the MT under various thermo-mechanical conditions in single crystals of steel and Zr-alloys. The input data for the model is acquired from different sources, such as CALPHAD, ab initio calculations and experimental measurements. The simulation results clearly show some of the typical characteristics of MT, such as: twinned microstructure formation, autocatalysis, Magee effect (variant selection mechanism under different stress-states) and transformation induced plasticity (TRIP) effect. The study of structure-property relations shows that the stress-states, strain rate as well as the temperature affect the mechanical behavior of steels, giving rise to different yield stresses and hardening behavior. The reverse phase transformation of martensite to austenite during annealing is also studied and the results indicate that the reversed austenite retains, to a large extent, the plasticity inherited from martensite. The omega phase formation in pure Zr and Zr-alloys is also studied. The results show that the omega phase forms as nano-sized particles during the athermal beta (bcc) to omega (hexagonal) phase transformation in Zr-Nb alloys, whereas it forms as laths during the alpha (hcp) to omega (hexagonal) phase transformation in pure Zr under hydrostatic pressure.

BIO Hemantha Kumar Yeddu received his B.Tech. in Mechanical Engineering from Acharya Nagarjuna University in India. He received his M. Sc. And Ph.D. In Materials Science and Engineering from KTH Royal Institute of Technology in Sweden. He is currently a postdoctoral research associate in Theoretical Division of Los Alamos National Laboratory. His main research interests include mesoscale modeling of phase transformations and microstructure evolution using 3D phase-field approach as well as multi-length scale modeling of materials.

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SEMINAR

Introduction of Thermodynamic-Fluctuation-Based Nucleation to Phase-Field Model
Machiko Ode, National Institute for Materials Science, Tsukuba Ibaraki, Japan

August 26, 2014 (Northwestern University)

Event flyer can be downloaded from here.

ABSTRACT Thermodynamic fluctuation-based nucleation model is introduced to phase-field simulations. The normally distributed random temperature fluctuation proposed by Landau and Lifshitz[1] is imposed on each calculation grid, and if the grid temperature is lower than the average temperature, the undercooling is converted to the increase of solid fraction, where the conversion factor is given as a function of the latent heat, heat capacity, and the phase-field threshold for nucleation. For the numerical simulation, small three-dimensional cubes surrounded by a heat bath are prepared. The random temperature fluctuation and solid fraction are set as the initial conditions. We repeated the calculation more than 50 times under the same calculation conditions, starting with different random number seeds. The ratio of nucleation occurs to the total calculation trials is defined as the nucleation ratio. The nucleation ratio steeply increases at a certain range of undercooling and the transition temperature is regarded as the nucleation temperature. The obtained nucleation temperature is rather in good agreement with that by a classical nucleation theory. These nucleation criteria are successfully applied to the second-phase precipitation of peritectic solidification.

[1] L.D.Landau and M.J.Lifshitz, Statistical physics 3rd ed., Oxford, Butterworth-Heinemann (1975)

BIO Machiko Ode is a senior researcher in the Computational Materials Science Unit at National Institute for Materials Science (NIMS) in Japan. She graduated from the Department of Materials Engineering at the University of Tokyo and received her Ph.D. in 2002. She joined NIMS as a Post-Doctoral Fellow at first and then Tenure-Track Researcher in 2005. Dr. Ode published more than 20 papers on phase- field modeling and several papers on the experimental work related tothe measurement of thermodynamic property such as diffusion constant.

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SEMINAR

Computational Materials Design for High Plastic Formability of Mg Alloys
Motohiro Yuasa, National Institute of Advanced Industrial Science and Technology (AIST), Japan

August 21, 2014 (Northwestern University)

Event flyer can be downloaded from here.

ABSTRACT The materials properties are strongly related to their microstructure, which is affected their processing. It is difficult for first-principles calculations to apply directly to materials design because the scale of the calculations is only about a hundred atoms. However, the first-principles calculations can approach to mechanism of materials properties using suitable modeling based on experimental results. The first-principles study of Mg–Zn–Ca alloys exhibiting high-stretch formability is an example. It is demonstrated experimentally that Mg–Zn–Ca alloy sheets show high-stretch formability although Mg–Zn and Mg–Ca alloy sheets do not show such formability. The calculation study focuses on improved plastic anisotropy of Mg–Zn–Ca alloys, and the improved plastic anisotropy gives rise to the reduced basal plane texture, resulting in the high formability of Mg–Zn–Ca alloys.

BIO Motohiro Yuasa is the Researcher at National Institute of Advanced Industrial Science and Technology – AIST in Japan. His study focuses on mechanical properties of metals and alloys using molecular dynamics simulations and first-principles density functional theory calculations. Yuasa investigated the deformation and fracture mechanisms related to grain boundaries in metals and alloys, and received his PhD degree from Kyoto University from 2009 to 2012. In AIST, Yuasa dedicates to computational and experimental works concerning of the mechanical properties of Mg alloys, such as plastic formability. One of his main research projects is evaluation of the highly formable Mg alloys, which are developed in his research group. He also interested in twinning of Mg.

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SEMINAR

A Computational Approach to Materials Design
Shengyen Li, National Institute of Standards and Technology

June 2, 2014 (Northwestern University)

Event flyer can be downloaded from here.
Seminar presentation slides can be downloaded from here.

ABSTRACT In order to reduce the number of the alloy design cycles, a theoretical approach, which includes CALPHAD models and plastic deformation models, is proposed to bridge the gaps among processing-structure-properties. The enumerative calculations are then leaded by Genetic Algorithms (GAs) for more effective search in multi-dimensional chemical composition and heat treatment space to improve the material properties. A design of low alloy addition TRIP-assisted steel is demonstrated as an example: to improve the work to necking at room temperature. The inputs, including the chemical composition and the heat-treated temperatures, are optimized to improve the mechanical properties. The sequence of the material selection is recommended as (1)C (2)Si and (3)Mn and the heat treated temperatures can be decided accordingly.

BIO Shengyen Li is the PREP Post-Doc researcher at National Institute of Standards and Technology – NIST, in Gaithersburg, MD. The focus of his work is on the material informatics and potential applications for material design, superalloys especially. Before joining NIST, Shengyen proposed the computational approach for high performance TRIP steel and received his PhD degree from Texas A&M University from 2008 to 2013. In scientific area, Shengyen is interested in microstructure evolution either during the processing or under the mechanical field. He is also enthusiastic about the application of the theoretical models with computational techniques, such as CALPHAD, Computational Algorithms, and machine techniques etc.

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SEMINAR

The Exascale Co-design Center for Materials in Extreme Environments (ExMatEx*)
James Belak, Lawrence Livermore National Laboratory

May 27, 2014 (Northwestern University)

Event flyer can be downloaded from here.
Seminar presentation slides can be downloaded from here.

ABSTRACT Computational materials scientists have been among the earliest and heaviest users of leadership-class supercomputers. The codes and algorithms which have been developed span a wide range of physical scales, and have been useful not only for gaining scientific insight, but also as testbeds for exploring new approaches for tacking evolving challenges, including massive (nearly million-way) concurrency, an increased need for fault and power management, and data bottlenecks. Multiscale, or scale-bridging, techniques are attractive from both materials science and computational perspectives, particularly as we look ahead from the current petascale era towards the exascale platforms expected to be deployed by the end of this decade. In particular, the increasingly heterogeneous and hierarchical nature of computer architectures demands that algorithms, programming models, and tools must mirror these characteristics if they are to thrive in this environment. Given the increasing complexity of such high-performance computing ecosystems (architectures, software stack, and application codes), computational “co-design” is recognized to be critical as we move from current petascale (10¹⁵operations/second) to exascale (10¹⁸ operations/second) supercomputers over the next 5-10 years. The Exascale Co-design Center for Materials in Extreme Environments (ExMatEx) is an effort to do this by initiating an early and extensive collaboration between computational materials scientists, computer scientists, and hardware manufacturers. Our goal is to develop the algorithms for modeling materials subjected to extreme mechanical and radiation environments, and the necessary programming models and runtime systems (middleware) to enable their execution; and also influence potential architecture design choices for future exascale systems.

Prepared by LLNL under Contract DE-AC52-07NA27344
*Pls: Tim Germann and James Belak

BIO James Belak is a senior scientist in Condensed Matter and Materials Division at Lawrence Livermore National Laboratory. Co-Leads (along with Tim German from LANL) the DOE/ASCR Exascale Co-design Center for Materials in Extreme Environments (http://exmatex.lanl.gov/, http://science.energy.gov/ascr/research/scidac/co-design/) whose goal is to establish the interrelationship between software and hardware required for materials simulation at the exascale while developing a multi-physics simulation framework for modeling materials subjected to extreme mechanical and radiation environments. Jim Belak has been a staff physicist in Condensed Matter and Materials Division at Lawrence Livermore National Laboratory since 1989. He did his undergraduate study at Rutgers University and graduate work at Colorado State University. His thesis work with Professors Richard D. Etters and Richard A. LeSar (LANL) was on "Internal Vibrations and Phase Diagram for a Model of Condensed Nitrogen." After a post-doctoral appointment with Professor Mark Robbins at Johns Hopkins University, Jim joined LLNL and used molecular simulation to study interfacial tribology in support of LLNL's Precision Engineering Program. Jim has worked to apply materials simulation (molecular dynamics, Monte Carlo, phase-field, microstructure evolution, and continuum mechanics) and synchrotron x-ray techniques (3D tomography, small-angle scattering and in situ diffraction) to quantify dynamic material behavior in extreme conditions. Jim was Co-PI on the original LAMMPs CRADA.

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SEMINAR

Field Method of Simulations of Phase Transformations in Materials
Alexander Umantsev, Fayetteville State University

May 14, 2014 (Questek)
May 20, 2014 (Argonne National Laboratory)
May 21, 2014 (Northwestern University)

Event flyer can be downloaded from here.
Seminar presentation slides can be downloaded from here.

ABSTRACT Recently, there has been a surge to study materials transformations using multiscale modeling techniques. This has come about as the recognition that the macroscopic properties of materials originate at the atomistic level and develop in complexity all the way to the macroscopic manifestation. As the atomistic simulations of these processes are often prohibitively expensive, researchers seek more efficient methods which would be able to describe material’s structure on many different levels. Continuum methods, in the form of partial differential equations describing the conservation laws and constitutive relations, have always been appealing due to their simplicity, efficiency, and versatility. These approaches have been impressively successful in a number of areas, such as solid and fluid mechanics.

In this presentation you’ll learn about the Field Method that offers enormous computational efficiency in multiscale structural-evolution modeling of the materials and their response to applied fields. The Field Method automatically reproduces spontaneous micro-structural self-organization. It has the potential to be an effective tool for future computational engineering of microstructures and materials properties in structural materials.

BIO Dr. Umantsev is a Professor of Physics in the Department of Chemistry and Physics at Fayetteville State University. He was educated in Russia at first at the Moscow Institute for Physics and Technology and then Institute of Transportation Engineering. He received his Ph.D. from the National Lab for Metallurgy in Moscow. Dr. Umantsev came to this country in 1989 as a Post Doctoral Fellow and then Research Associate at Northwestern University. He came to FSU in 2002 from Northern Arizona University in Flagstaff.

Dr. Umantsev published more than 50 papers and book chapters on different subjects of condensed-, soft-matter, computational materials physics, and biophysics. Recently he published a book on the theoretical method in phase transformations: http://www.springer.com/materials/book/978-1-4614-1486-5

He is teaching undergraduate courses in physics, biophysics, and nanophysics. He combines his teaching responsibilities in the Department of Chemistry/Physics with active research in different areas of materials physics. One of the areas that attracted his special attention is Nanoscience. The primary goal of this program is theoretical and experimental analysis of the thermodynamic properties of different materials with dimensions at nanoscale: nanoparticles, nanowires, and nanofilms. These materials find applications in different areas of electronics, pharmacology, and biotechnology.

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CHiMaD Inaugural Meeting
May 8, 2014

The final agenda of the meeting can be downloaded from here.

Publicly available presentations:

The Materials Genome Initiative
James A. Warren, Technical Program Director for Material Genomics, NIST

Introduction to CHiMaD
Peter W. Voorhees, Co-Director, Center for Hierarchical Materials Design (CHiMaD)

Use-Case Groups: Inorganic Systems
Gregory B. Olson, Co-Director, Center for Hierarchical Materials Design (CHiMaD)

Use-Case Groups: Organic Systems
Juan De Pablo, Co-Director, Center for Hierarchical Materials Design (CHiMaD)

Tools
Peter W. Voorhees, Co-Director, Center for Hierarchical Materials Design (CHiMaD)

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WORKSHOP

NIST/CHiMaD CALPHAD Data Workshop:
Building a Data Infrastructure for Phase-Based Materials Data
April 29-30, 2014

The presentations from the workshop can be downloaded from here.

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WORKSHOP

NU/NIMS Center for Materials Innovation
Joint Materials Genome Workshop
March 25-26, 2014

The final report including the final agenda of the meeting can be downloaded from here.

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MEETING

Materials Technology Laboratory / Steel Research Group
30th Annual Review Meeting
March 24-25, 2014

The final agenda of the meeting can be downloaded from here.

Publicly available presentations:

CHiMaD
Prof. P.W. Voorhees, Northwestern University

Leap Tomographic Analysis
Prof. D.N. Seidman, Northwestern University

ABC Continuum Method
Prof. W-K. Lui, Northwestern University

FLAPW Applications
Dr. O. Kontsevoi, Prof. A.J. Freeman, Northwestern University

ICME and Manufacturing at TMS
Dr. G. Spanos, TMS

Design and Development of Fire-Resistant Steels
C. Gross, Prof. Y-W. Chung, Dr. S. Vaynman, Prof. M. Fine, Northwestern University

Blastalloy PH-TRIP 180
N. Wengrenovich, Northwestern University

TMP & HCF
Dr. J. Sebastian, Questek Innovations

Flying Cybersteels
J. Grabowski, Questek Innovations

QT 7XXX Al Alloy
D. Snyder, Questek Innovations