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Symposium CM7 : Genomic Approaches to Accelerated Materials Innovation

2017-04-18   Show All Abstracts

Symposium Organizers

Carson Meredith, Georgia Inst of Technology
Sergei Kalinin, Oak Ridge National Laboratory
Momoji Kubo, Tohoku University
Artem Oganov, Skolkovo Institute of Science and Technology

Symposium Support

Applied Materials, Inc.
The Dow Chemical Company
Georgia Institute of Technology
CM7.1: Advances in Data Mining for Materials Development I
Session Chairs
Carson Meredith
Artem Oganov
Tuesday PM, April 18, 2017
PCC North, 100 Level, Room 124 B

1:30 PM - *CM7.1.01
Data Analytics for Mining Process-Structure-Property Linkages for Hierarchical Materials

Surya Kalidindi 1
1 , Georgia Institute of Technology, Atlanta, Georgia, United States

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2:00 PM - *CM7.1.02
Multi-Way Hyperspectral Image Analysis Based on Scanning Transmission Electron Microscopy and Associated Spectroscopic Methods

Shunsuke Muto 1 , Motoki Shiga 2 5 , Jakob Spiegelberg 3 , Masahiro Ohtsuka 4 , Jan Rusz 3
1 Institute of Materials and Systems for Sustainability, Nagoya University, Nagoya Japan, 2 Faculty of Engineering, Gifu University, Gifu Japan, 5 PRESTO, Japan Science and Technology Agency, Kawaguchi Japan, 3 Department of Physics and Astronomy, Uppsala University, Uppsala Sweden, 4 Graduate School of Engineering, Nagoya University, Nagoya Japan

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2:30 PM - CM7.1.03
A Priori Knowledge vs Computation Cost—Comparison of Different Segmentation Approaches of Large X-Ray Diffraction Datasets

Fang Ren 1 , Travis Williams 2 , Tri Duong 1 , Logan Ward 3 , Jason Hattrick-Simpers 2 , Christopher Wolverton 3 , Apurva Mehta 1
1 , SLAC National Accelerator Center, Menlo Park, California, United States, 2 , University of South Carolina, Columbia, South Carolina, United States, 3 , Northwestern University, Evanston, Illinois, United States

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2:45 PM - CM7.1.04
Automatic Segmentation and Fingerprint Matching for Atomic Resolution TEM Images

Eric Schwenker 1 2 , Fatih Sen 2 , Christopher Wolverton 1 , Maria Chan 2
1 , Northwestern University, Evanston, Illinois, United States, 2 , Argonne National Laboratory , Lemont, Illinois, United States

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3:00 PM -
BREAK

3:30 PM - CM7.1.05
Data Mining for New Two-Dimensional Materials

Gowoon Cheon 1 , Karel-Alexander Duerloo 2 , Austin Sendek 1 , Chase Porter 3 , Yuan Chen 1 , Evan Reed 2
1 Department of Applied Physics, Stanford University, Stanford, California, United States, 2 Department of Materials Science and Engineering, Stanford University, Stanford, California, United States, 3 Department of Mechanical Engineering, Stanford University, Stanford, California, United States

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3:45 PM - CM7.1.06
Computational Design for Stimuli Responsive MOFs

Charles Manion 1 , Laura de Sousa Oliveira 2 , Matthew Campbell 1 , Alex Greaney 2
1 , Oregon State University, Corvallis, Oregon, United States, 2 , University of California, Riverside, Riverside, California, United States

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4:00 PM - *CM7.1.07
Facilitating the Development of a “High Throughput Experimental Materials Science Virtual Laboratory”

Martin Green 1
1 , National Institute of Standards and Technology, Gaithersburg, Maryland, United States

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4:30 PM - CM7.1.08
Order and Disorder in Ternary and Quaternary Atomic Laminates (MAX phases) from DFT Predictions and Material Synthesis

Martin Dahlqvist 1 , Rahele Meshkian 1 , Johanna Rosen 1
1 , The Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping Sweden

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4:45 PM - CM7.1.09
Discovery of New Metallic Glass Former in a Ternary Composition Space through a Genomic Approach

Fang Ren 1 , Travis Williams 2 , Logan Ward 3 , Kevin Laws 4 , Jason Hattrick-Simpers 2 , Christopher Wolverton 3 , Apurva Mehta 1
1 , SLAC National Accelerator Center, Menlo Park, California, United States, 2 , University of South Carolina, Columbia, South Carolina, United States, 3 , Northwestern University, Evanston, Illinois, United States, 4 , UNSW, Sydney, New South Wales, Australia

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2017-04-19   Show All Abstracts

Symposium Organizers

Carson Meredith, Georgia Inst of Technology
Sergei Kalinin, Oak Ridge National Laboratory
Momoji Kubo, Tohoku University
Artem Oganov, Skolkovo Institute of Science and Technology

Symposium Support

Applied Materials, Inc.
The Dow Chemical Company
Georgia Institute of Technology
CM7.2/CM3.3: Joint Session: Accelerating Materials Discovery and Design with Computing
Session Chairs
Yibin Xu
Wednesday AM, April 19, 2017
PCC North, 100 Level, Room 124 B

8:00 AM - *CM7.2.01/CM3.3.01
NIST—The Materials Genome Initiative, and Computation

James Warren 1
1 , National Institute of Standards and Technology, Gaithersburg, Maryland, United States

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8:30 AM - CM7.2.02/CM3.3.02
Intelligently Navigating Parameter Space with Machine Learning

Matthew Spellings 1 , Sharon Glotzer 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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8:45 AM - CM7.2.03/CM3.3.03
Materials Data Management with Signac

Carl Simon Adorf 1 , Paul Dodd 1 , Sharon Glotzer 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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9:00 AM - CM7.2.04/CM3.3.04
Digital Alchemy—An Inverse Approach to Mesoscale Soft Materials Design

Greg van Anders 1 , Paul Dodd 1 , Yina Geng 1 , Sharon Glotzer 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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9:15 AM - CM7.2.05/CM3.3.05
Pressure-Induced Phase Transitions in Shape Space

Rose Cersonsky 1 , Greg van Anders 1 , Paul Dodd 1 , Sharon Glotzer 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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9:30 AM - CM7.2.06/CM3.3.06
Determining Molecular Orientation via Physics Based Polymer Models with Polarized X-Ray Scattering

Adam Hannon 1 2 , Daniel Sunday 1 , Donald Windover 1 , Christopher Liman 1 , Alec Bowen 3 , Gurdaman Khaira 4 , Juan de Pablo 3 , Dean DeLongchamp 1 , R. Kline 1
1 , NIST, Gaithersburg, Maryland, United States, 2 , Georgetown University, Washington, District of Columbia, United States, 3 , University of Chicago, Chicago, Illinois, United States, 4 , Mentor Graphics, Wilsonville, Oregon, United States

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9:45 AM -
BREAK

10:15 AM - *CM7.2.07/CM3.3.07
Evolutionary Structure Prediction from Complex Crystals to Defects

Qiang Zhu 1
1 , University of Nevada, Las Vegas, Las Vegas, Nevada, United States

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10:45 AM - CM7.2.08/CM3.3.08
Large-Scale Molecular Dynamics Simulation on Fracture Properties of Ni Anode for Highly Durable Solid Oxide Fuel Cell

Jingxiang Xu 1 , Yuji Higuchi 1 , Nobuki Ozawa 1 , Momoji Kubo 1
1 , Institute for Materials Research, Tohoku University, Sendai Japan

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11:00 AM - CM7.2.09/CM3.3.09
Integrated Imaging and Simulation to Investigate Lattice Deformations in Externally Stimulated Nanocrystals

Kiran Sasikumar 1 , Mathew Cherukara 1 , Thomas Peterka 1 , Ross Harder 1 , Subramanian Sankaranarayanan 1
1 , Argonne National Laboratory, Lemont, Illinois, United States

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11:15 AM - CM7.2.10/CM3.3.10
DFT Applied to Transition Metals and Binaries—Developing the V/DM-17 Test Set

Elizabeth Decolvenaere 1 , Ann Mattsson 2
1 , University of California, Santa Barbara, Santa Barbara, California, United States, 2 Multiscale Computational Materials Methods, Sandia National Laboratories, Albuquerque, New Mexico, United States

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11:30 AM - CM7.2.11/CM3.3.11
Development of Crystal Structure Prediction Method for Magnet Materials

Tomoki Yamashita 1 2 , Hiori Kino 1 , Takashi Miyake 3 1 , Koji Tsuda 4 1 , Tamio Oguchi 2 1
1 , National Institute for Materials Science (NIMS), Tsukuba, Ibaraki, Japan, 2 , Osaka University, Ibaraki, Osaka, Japan, 3 , National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, Japan, 4 , The University of Tokyo, Kashiwa, Chiba, Japan

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CM7.3: Advances in Data Mining for Materials Development II
Session Chairs
Shunsuke Muto
Zhe Qiang
Wednesday PM, April 19, 2017
PCC North, 100 Level, Room 124 B

1:30 PM - CM7.3.01
Automated First-Principles Calculations for Building Dopant Property Database of Doped-ZnO

Kanghoon Yim 1 , Joohee Lee 1 , Ho-Hyun Nahm 2 , Seungwu Han 1
1 , Seoul National University, Seoul Korea (the Republic of), 2 , Institute for Basic Science, Seoul Korea (the Republic of)

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1:45 PM - CM7.3.02
Machine Learned Approximations to Density Functional Theory Hamiltonians—Towards High-Throughput Screening of Electronic Structure and Transport in Materials

Ganesh Hegde 1 , R. Chris Bowen 1
1 Advanced Logic Lab, Samsung Semiconductor Inc, Austin, Texas, United States

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2:00 PM - CM7.3.03
High-Throughput Detection and Data Mining of Coordination Environments in Oxides

David Waroquiers 1 , Xavier Gonze 1 , Gian-Marco Rignanese 1 , Cathrin Welker-Nieuwoudt 2 , Frank Rosowski 3 , Michael Goebel 2 , Stephan Schenk 2 , Peter Degelmann 2 , Rute Andre 2 , Robert Glaum 4 , Geoffroy Hautier 1
1 , Université catholique de Louvain, Louvain-la-Neuve Belgium, 2 , BASF, Ludwigshafen Germany, 3 , BasCat (UniCat BASF JointLab), Berlin Germany, 4 , University of Bonn, Bonn Germany

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2:15 PM - CM7.3.04
Making Materials Data Discoverable, Accessible, Interoperable and Reusable—A Focus on High-Throughput Experimental Materials Science

Zachary Trautt 1 , Nam Nguyen 1 , Martin Green 1
1 , National Institute of Standards and Technology, Gaithersburg, Maryland, United States

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2:30 PM -
BREAK

3:30 PM - *CM7.3.05
A Data Platform for Materials Research by Information Integration

Yibin Xu 1
1 , National Institute for Materials Science, Tsukuba Japan

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4:00 PM - *CM7.3.06
Data-Driven Routes to New Insight into Materials Properties

Claudia Draxl 1 2
1 Physics, Humboldt University of Berlin, Berlin Germany, 2 Theory, Fritz Haber Institute of the Max Planck Society, Berlin Germany

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4:30 PM - CM7.3.07
Multi-Fidelity Information Fusion for Materials Informatics

Ghanshyam Pilania 1 , James Gubernatis 1 , Turab Lookman 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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4:45 PM - CM7.3.08
Materials Synthesis Insights Guided by Data Mining and First-Principles Calculations

Edward Kim 1 , Kevin Huang 1 , Adam Saunders 2 , Andrew McCallum 2 , Gerbrand Ceder 3 , Elsa Olivetti 1
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 , University of Massachusetts Amherst, Amherst, Massachusetts, United States, 3 , University of California, Berkeley, Berkeley, California, United States

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CM7.4: Poster Session: High-Throughput Screening in Materials Design
Session Chairs
Sergei Kalinin
Wednesday PM, April 19, 2017
Sheraton, Third Level, Phoenix Ballroom

8:00 PM - CM7.4.01
Data Mining in Ti-6Al-4V Alloy Design

Yibin Xu 1 , Lei Fang 1 , Satoshi Emura 1 , Donald Shih 2
1 , National Institute for Materials Science, Tsukuba, Ibaraki, Japan, 2 , Boeing Research & Technology, St. Louis, Montana, United States

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8:00 PM - CM7.4.02
Molecular Dynamics Simulations of Substitutional Diffusion

Xiaowang Zhou 1 , Reese E. Jones 1 , Jacob Gruber 2
1 , Sandia National Labs, Livermore, California, United States, 2 , Drexel University, Philadelphia, Pennsylvania, United States

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8:00 PM - CM7.4.03
Genetically Tunable M13 Phage Films Utilizing Evaporating Sessile Droplet Techniques

Erik Alberts 1 , Chris Warner 1 , Eftihia Barnes 1 , Kevin Pilkiewicz 1 , Edward Perkins 1 , Aimee Poda 1
1 , U.S. Army Corps Engineering Research and Development Center ERDC, Vicksburg, Mississippi, United States

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8:00 PM - CM7.4.04
Combinatorial Synthesis of New High-Dielectric Constant Film Materials for Nanoelectronics

Takahiro Nagata 1 2 , Sung-Gi Ri 3 1 , Kenichiro Takahashi 3 1 , Yoshifumi Tsunekawa 3 1 , Setsu Suzuki 3 1 , Toyohiro Chikyow 1
1 , NIMS, Tsukuba Japan, 2 , JST-PRESTO, Kawaguchi Japan, 3 , COMET Inc., Tsukuba Japan

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8:00 PM - CM7.4.05
Graph Theoretical Representation, Analysis and Synthesis of Amorphous Metal Oxide Networks

. Divya 1
1 Materials Science and Engineering, Indian Institute of Technology, Kanpur, Kanpur India

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8:00 PM - CM7.4.06
The Predictive Semi-gSEM Models of Waterborne Acrylic Coatings under Multi-Factor Accelerated Weathering Test

Donghui Li 2 , Noah Tietsort 2 , Emily Morris 1 , Yiyang Sheng 3 , Adam Joselson 4 , Laura Bruckman 2 , Roger French 2 5
2 Department of Material Science and Engineering, Case Western Reserve University, Cleveland, Ohio, United States, 1 Department of Chemistry, Case Western Reserve University, Cleveland, Ohio, United States, 3 Department of Mathematics, Applied Mathematics and Statistics, Case Western Reserve University, Cleveland, Ohio, United States, 4 Department of Mechanical and Aerospace Engineering, Case Western Reserve University, Cleveland, Ohio, United States, 5 Department of Macromolecular Science and Engineering, Case Western Reserve University, Cleveland, Ohio, United States

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8:00 PM - CM7.4.07
Pycroscopy—An Open Source Approach for Analyzing and Storing Material Science Data

Suhas Somnath 1 , Chris Smith 1 , Stephen Jesse 1 , Rama Vasudevan 1 , Nouamane Laanait 1
1 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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8:00 PM - CM7.4.08
High-Throughput Study of Defect Energetics and Proton Transport in Cubic Perovskites

Janakiraman Balachandran 1 , Jilai Ding 2 1 , Lianshan Lin 1 , Yongqiang Cheng 1 , Raymond Unocic 1 , Nazanin Bassiri-Gharb 2 , Gabriel Veith 1 , Craig Bridges 1 , Weiju Ren 1 , Panchapakesan Ganesh 1
1 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States, 2 Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia, United States

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8:00 PM - CM7.4.09
Influence of Strain and Doping on Local Material Structure and Proton Transport Properties in Disordered Oxides

Janakiraman Balachandran 1 , Yongqiang Cheng 1 , Niina Jalarvo 1 , Gabriel Veith 1 , Craig Bridges 1 , Panchapakesan Ganesh 1
1 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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8:00 PM - CM7.4.10
Critical Current by Design through Large-Scale Simulations

Andreas Glatz 1 2
1 Materials Science Division, Argonne National Laboratory, Lemont, Illinois, United States, 2 Department of Physics, Northern Illinois University, DeKalb, Illinois, United States

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2017-04-20   Show All Abstracts

Symposium Organizers

Carson Meredith, Georgia Inst of Technology
Sergei Kalinin, Oak Ridge National Laboratory
Momoji Kubo, Tohoku University
Artem Oganov, Skolkovo Institute of Science and Technology

Symposium Support

Applied Materials, Inc.
The Dow Chemical Company
Georgia Institute of Technology
CM7.5: Machine Learning in Materials Discovery and Development
Session Chairs
Anastassia Alexandrova
Artem Oganov
Alexander Tropsha
Thursday AM, April 20, 2017
PCC North, 100 Level, Room 124 B

8:00 AM - *CM7.5.01
Machine Learning for Materials Discovery: Low-LTC Compounds, Grain Boundaries, Superlattices and RNAs

Koji Tsuda 1
1 , The University of Tokyo, Kashiwa Japan

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8:30 AM - CM7.5.02
A Semi-Supervised Feature Learning Mechanism for Microstructure Reconstruction and Optimal Design

Ruijin Cang 1 , Yi Ren 1
1 Mechanical and Aerospace Engineering, Arizona State University, Tempe, Arizona, United States

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8:45 AM - CM7.5.03
Transforming Data into Knowledge using Machine Learning Applied to Experimental Data

John Perkins 1 , Andriy Zakutayev 1 , Caleb Phillips 1 , Jacob Hinkle 1 , Robert White 1 , Kristin Munch 1 , Marcus Schwarting 1
1 , NREL, Golden, Colorado, United States

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9:00 AM - CM7.5.04
Connecting Structure and Kinetics—Using Machine Learning Representations to Model Disordered Materials

Ekin Cubuk 1 , Samuel Schoenholz 2 , Andrea J. Liu 3 , Efthimios Kaxiras 4
1 , Stanford University, Stanford, California, United States, 2 Google Brain, Google, Mountain View, California, United States, 3 Physics, University of Pennsylvania, Philadelphia, Pennsylvania, United States, 4 Physics, Harvard University, Cambridge, Massachusetts, United States

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9:15 AM - CM7.5.05
A Computational Graph-Based Approach for Stochastic Reconstruction of Microstructures Using a Deep Learning Framework

Xiaolin Li 1 , Yichi Zhang 1 , He Zhao 1 , Zijiang Yang 1 , Yixing Wang 1 , L. Catherine Brinson 1 , Wei Chen 1
1 , Northwestern University, Evanston, Illinois, United States

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9:30 AM -
BREAK

10:00 AM - *CM7.5.06
Active Learning in High-Throughput Diffraction of Combinatorial Libraries

Ichiro Takeuchi 1
1 , University of Maryland, College Park, Maryland, United States

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10:30 AM - CM7.5.07
Machine Learning Approaches for Experiment-Guided Atomistic Structure Determination

Spencer Hills 1 , Eric Schwenker 1 2 , Fatih Sen 1 , Alper Kinaci 2 1 , Kendra Letchworth-Weaver 1 , Maria Chan 1
1 , Argonne National Laboratory, Argonne, Illinois, United States, 2 , Northwestern University, Evanston, Illinois, United States

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10:45 AM - CM7.5.08
Machine Learning towards Better Growth of Materials—A Test Case with Epitaxial Oxide Thin Films

Rama Vasudevan 1 , Steven Young 1 , Sergei Kalinin 1 , Robert Patton 1
1 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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11:00 AM - CM7.5.09
Accelerated Discovery of Solar Fuels Materials by Integrating High Throughput Characterization and Machine Learning Techniques

Santosh Suram 1 , Lan Zhou 1 , Yexiang Xue 2 , Junwen Bai 6 , Ronan Le Bras 2 , Sean Fackler 3 , Walter Drisdell 3 , Alpha N'Diaye 3 , Apurva Mehta 4 , Junko Yano 3 , Robert Van Dover 5 , Carla Gomes 2 , John Gregoire 1
1 Joint Center for Artificial Photosynthesis, California Inst of Technology, Pasadena, California, United States, 2 Department of Computer Science, Cornell University, Ithaca, New York, United States, 6 Zhiyuan College, Shanghai Jiao Tong University, Shanghai China, 3 , Lawrence Berkeley National Laboratory, Berkeley, California, United States, 4 , SLAC National Accelerator Laboratory, Menlo Park, California, United States, 5 Department of Materials Science and Engineering, Cornell University, Ithaca, New York, United States

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11:15 AM - CM7.5.10
Statistical Learning of Kinetic Monte Carlo Models for Complex Chemistry from Molecular Dynamics

Qian Yang 1 , Carlos Sing-Long 2 , Enze Chen 1 , Evan Reed 1
1 , Stanford University, Stanford, California, United States, 2 , Pontificia Universidad Catolica de Chile, Santiago Chile

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CM7.6: Simulation and Experiment Applied to Materials Discovery I
Session Chairs
Momoji Kubo
Koji Tsuda
Thursday PM, April 20, 2017
PCC North, 100 Level, Room 124 B

1:30 PM - *CM7.6.01
Materials Informatics—Computer-Aided Design of Novel Materials with the Desired Electronic and Physical Properties

Olexandr Isayev 1 , Corey Oses 2 , Taylor Moot 3 , James Cahoon 3 , Stefano Curtarolo 2 , Alexander Tropsha 1
1 UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina, United States, 2 Center for Materials Genomics, Duke University, Durham, North Carolina, United States, 3 Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina, United States

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2:00 PM - *CM7.6.02
Functional 2D and 3D Borides

Paul Robinson 1 , Anastassia Alexandrova 1
1 , University of California, Los Angeles, Los Angeles, California, United States

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2:30 PM - CM7.6.03
The Thermodynamic Scale of Inorganic Crystalline Metastability

Wenhao Sun 1 2 , Stephen Dacek 1 , Shyue Ping Ong 3 , Geoffroy Hautier 4 , Anubhav Jain 2 , William Richards 1 , Anthony Gamst 3 , Kristin Persson 2 , Gerbrand Ceder 2 1 5
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 , Lawrence Berkeley National Laboratory, Berkeley, California, United States, 3 , University of California, San Diego, San Diego, California, United States, 4 , Université catholique de Louvain, Louvain-la-neuve Belgium, 5 , UC Berkeley, Berkeley, California, United States

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2:45 PM - CM7.6.04
Coarse Grained Microstructure Field Modeling From Fine Grained Features in Continuous Fiber Composite Structures

Jeff Simmons 1 , Samuel Sherman 2 1 , Stephen Bricker 1 , Przybyla Craig 1
1 Materials and Manufacturing Directorate, Air Force Research Laboratory, Dayton, Ohio, United States, 2 , Universal Technology Corporation, Dayton, Ohio, United States

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3:00 PM -
BREAK

3:30 PM - *CM7.6.05
Conjugated Polymers Unraveled—A Poly(3-Hexylthiophene) Case Study

Nils Persson 1 , Ping Hsun Chu 1 , Michael Mcbride 1 , Elsa Reichmanis 1 , Martha Grover 1
1 , Georgia Tech, Atlanta, Georgia, United States

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4:00 PM - *CM7.6.06
Construction of Standardized Neural Network-Based Interatomic Models for Structure Prediction Acceleration

Alexey Kolmogorov 1
1 , Binghamton University, Binghamton, New York, United States

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4:30 PM - CM7.6.07
Structure Prediction for Sn2N2, a New Metastable Binary Nitride

Stephan Lany 1 , Elisabetta Arca 1 , Aaron Holder 1 , Chris Caskey 1 , Andriy Zakutayev 1
1 , NREL, Golden, Colorado, United States

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4:45 PM - CM7.6.08
Automated Tools to Enable High-Throughput Calculations of Intrinsic Point-Defect Properties—Applications to Halide Perovskite Compounds

Danny Broberg 1 , Bharat Medasani 2 3 , Nils Zimmermann 2 , Andrew Canning 2 , Maciej Haranczyk 2 , Mark Asta 1 , Geoffroy Hautier 4
1 Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, California, United States, 2 Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California, United States, 3 Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington, United States, 4 Institute of Condensed Matter and Nanosciences (IMCN), Universite Catholique de Louvain, Louvain-la-Neuve Belgium

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2017-04-21   Show All Abstracts

Symposium Organizers

Carson Meredith, Georgia Inst of Technology
Sergei Kalinin, Oak Ridge National Laboratory
Momoji Kubo, Tohoku University
Artem Oganov, Skolkovo Institute of Science and Technology

Symposium Support

Applied Materials, Inc.
The Dow Chemical Company
Georgia Institute of Technology
CM7.7: Simulation and Experiment Applied to Materials Discovery II
Session Chairs
Toyohiro Chikyow
Jason Hattrick-Simpers
Friday AM, April 21, 2017
PCC North, 100 Level, Room 124 B

8:00 AM - *CM7.7.01
Entropy Descriptors as the Key for Synthesizability

Stefano Curtarolo 1 , Cormac Toher 1 , Jose Plata 1 , Demet Usanmaz 1 , Pranab Sarker 1 , Eric Perim 1
1 , Duke University, Durham, North Carolina, United States

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8:30 AM - CM7.7.02
Improve the Simulation Accuracy with Abandoned Information

Ying Zhang 1 , Chen Ling 1
1 , Toyota Research Institute of North America, Ann Arbor, Michigan, United States

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8:45 AM - CM7.7.03
Holistic Computational Structure Screening of more than 12,000 Candidates for Solid Lithium-Ion Conductor Materials

Austin Sendek 1 , Qian Yang 1 , Karel-Alexander Duerloo 1 , Yi Cui 1 , Evan Reed 1
1 , Stanford University, Stanford, California, United States

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9:00 AM - CM7.7.04
High-Throughput Design of Two-Dimensional Electron Gas Systems Based on Perovskite Oxide Heterostructures

Kesong Yang 1
1 , University of California, San Diego, La Jolla, California, United States

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9:15 AM - CM7.7.05
Supercomputer Post-K Project “Challenge of Basic Science” in Japan

Momoji Kubo 1
1 , Tohoku University, Sendai Japan

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9:30 AM -
BREAK

10:00 AM - *CM7.7.06
Exploration of Photo-Functional Materials Using Ab Initio Evolutionary Searching

Junjie Wang 1 2 , Naoto Umezawa 2 3 , Tomofumi Tada 1 , Hideo Hosono 1
1 , Materials Research Center for Element Strategy, Tokyo Institute of Technology, Yokohama Japan, 2 International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Sciences, Tsukuba, Ibaraki, Japan, 3 Center for Materials Research by Information Integration (CMI2), National Institute for Materials Science, Tsukuba, Ibaraki, Japan

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10:30 AM - CM7.7.07
A High-Throughput Experimental Approach to Study Transition Metal Ternary Chalcogenides

Ankita Bhutani 1 , Awadhesh Narayan 1 , James Eckstein 1 , Lucas Wagner 1 , Daniel Shoemaker 1
1 , University of Illinois at Urbana-Champaign, Urbana, Illinois, United States

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10:45 AM - CM7.7.08
Fabrication and Characterization of High-Coercivity L10-FeNi Films Using a Combinatorial Sputtering Approach

Andreas Kaidatzis 1 , Giorgos Giannopoulos 1 , Vassilios Psycharis 1 , Dimitrios Niarchos 1
1 , NCSR Demokritos, Aghia Paraskevi Greece

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11:00 AM - CM7.7.09
Assessment of Trends in the Hydrogen Evolution Reaction and CO2 Reduction on Metal Nanoparticles

Dominic Alfonso 1 , Douglas Kauffman 1
1 , National Energy Technology Laboratory, Pittsburgh, Pennsylvania, United States

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11:15 AM - CM7.7.10
Cheminformatics-Inspired Materials Discovery Platform

Olexandr Isayev 1 , Alexander Tropsha 1
1 , University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, United States

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CM7.8: Simulation and Experiment Applied to Materials Discovery III
Session Chairs
Momoji Kubo
Carson Meredith
Friday PM, April 21, 2017
PCC North, 100 Level, Room 124 B

1:30 PM - *CM7.8.01
High Throughput Experimentation and Materials Informatics

Toyohiro Chikyow 1 2 , Takahiro Nagata 1 , Satoshi Itoh 2 , Kiyoyuki Terakura 2 , Keiji Ishibashi 3 , Setsu Suzuki 3
1 , MANA National Institute for Materials Science, Tsukuba Japan, 2 , MI2I National Institute for Materials Science, Tsukuba Japan, 3 , COMETInc, Tsukuba Japan

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2:00 PM - *CM7.8.02
A Materials Genome Approach to the Discovery of Novel Multi-Principal Component Alloys

Jonathan Bunn 1 2 , Benjamin Ruiz-Yi 1 2 , Travis Williams 1 2 , Logan Ward 3 , Fang Ren 4 , Apurva Mehta 4 , Christopher Wolverton 3 , Jason Hattrick-Simpers 1 2 5
1 Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina, United States, 2 , South Carolina SmartStateTM Center for the Strategic Approaches to the Generation of Electricity Columbia, Columbia, South Carolina, United States, 3 Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois, United States, 4 Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, California, United States, 5 National Institute of Standards and Technology Gaithersburg, Materials Measurement and Science Division, Gaithersburg, Maryland, United States

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2:30 PM - CM7.8.03
Controlled Growth of 2D Materials via Simulation Guided Experiments

Kasra Momeni 1 , R A Vila 2 , Joshua Robinson 2 , Long-Qing Chen 2
1 Mechanical Engineering, Louisiana Tech University, Ruston, Louisiana, United States, 2 Materials Science and Engineering, The Pennsylvania State University, State College, Pennsylvania, United States

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2:45 PM - CM7.8.04
Materials Informatics for Magnetic Properties

Hitoshi Fujii 1 , Tetsuya Fukushima 2 , Tamio Oguchi 1 3
1 Materials Research by Information Integration Initiative, National Institute for Materials Science, Tsukuba-shi, Ibaraki, Japan, 2 , Institute for NanoScience Design, Toyonaka, Osaka, Japan, 3 Department of Theoretical Nanotechnology, Institute of Scientific and Industrial Research, Ibaraki-shi, Osaka, Japan

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