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2015 MRS Fall Meeting Logo2015 MRS Fall Meeting & Exhibit

November 29-December 4, 2015 | Boston
Meeting Chairs: T. John Balk, Ram Devanathan, George G. Malliaras, Larry A. Nagahara, Luisa Torsi

Symposium ZZ : Material Design and Discovery via Multiscale Computational Materials Science

2015-11-30   Show All Abstracts

Symposium Organizers

Douglas Galvao, Universidade Estadual de Campinas (UNICAMP)
Xingao Gong, Fudan University
Susan Sinnott, University of Florida
Frederic Soisson, CEA Saclay
ZZ2: Functional Materials
Session Chairs
Tilmann Hickel
Igor Abrikosov
Monday PM, November 30, 2015
Sheraton, 2nd Floor, Independence West

2:30 AM - ZZ2.01
Computationally Driven Discoveries of New MAX-Phase Materials: From Magnetic MAX-Phases to 2D-ldquo;Dirac MXenesrdquo;

Igor Abrikosov 1 2 3 Martin Dahlqvist 1 Arni Sigurdur Ingason 1 Bjorn Alling 1 Johanna Rosen 1 Hossein Fashandi 1 Viktor Ivady 1 4 Mikhail Katsnelson 5

1Linkoping Univ Linkoping Sweden2NUST "MISIS" Moscow Russian Federation3Tomsk State University Tomsk Russian Federation4Hungarian Academy of Sciences Budapest Hungary5Radboud University Nijmegen Netherlands

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3:00 AM - ZZ2.02
Local Probing of Ferroelectric and Ferroelastic Switching by Phase-Field Simulation

Ye Cao 1 5 David Edwards 2 Stephen Jesse 1 5 Long-Qing Chen 3 Amit Kumar 2 Nazanin Bassiri-Gharb 4 Sergei V. Kalinin 1 5

1Oak Ridge National Laboratory Oak Ridge United States2Queenrsquo;s University Belfast Belfast United Kingdom3The Pennsylvania State University University Park United States4Georgia Institute of Technology Atlanta United States5Oak Ridge National Laboratory Oak Ridge United States

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3:15 AM - *ZZ2.03
Functional Properties of Superlattices from First-Principles Models

Karin M. Rabe 1

1Rutgers Univ Piscataway United States

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3:45 AM - ZZ2
Break

4:15 AM - ZZ2.04
First Principles Computational Screening of Earth-Abundant Nitride Semiconductors

Yoyo Hinuma 1 Taisuke Hatakeyama 3 Yu Kumagai 2 Yoshinori Muraba 3 Hikaru Sato 3 Hidenori Hiramatsu 2 3 Isao Tanaka 1 Hideo Hosono 2 3 Fumiyasu Oba 1 2 3

1Kyoto University Kyoto Japan2Tokyo Institute of Technology Yokohama Japan3Tokyo Institute of Technology Yokohama Japan

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4:30 AM - ZZ2.05
The Role of Low-Lying Optical Phonons in Lattice Thermal Conductance of Rare-Earth (RE) Pyrochlores: A First-Principle Study

Guoqiang Lan 1 Jun Song 1

1McGill Univ Montreal Canada

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4:45 AM - *ZZ2.06
Ab Initio Screening of Photovoltaic Semiconductors with Benign Defect Properties

Shiyou Chen 1

1East China Normal University Shanghai China

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5:15 AM - ZZ2.08
First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni,Co, Fe, Mn): The Role of Metal Centers

Zhang Qiu Ju 1

1Ningbo Institute of Material technology and engineering, CAS Ningbo China

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ZZ1: First Principles Calculations of Electronic Materials and Alloys
Session Chairs
Karin Rabe
Shiyou Chen
Monday AM, November 30, 2015
Sheraton, 2nd Floor, Independence West

9:00 AM - *ZZ1.01
Hierarchical Structure and Mechanics of Plants

Lorna J. Gibson 1

1MIT Cambridge United States

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9:30 AM - ZZ1.02
Electronic Structure of Si Nano Sheets under the Strain Induced by the Surface Oxidation

Mina Park 1 Seungchul Kim 1 Kwang-Ryeol Lee 1

1KIST Seoul Korea (the Republic of)

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9:45 AM - ZZ1.03
Electronic Transport in VO2: A DFT - Boltzmann Transport Approach

Alper Kinaci 1 Motohisa Kado 2 Daniel Rosenmann 1 Chen Ling 2 Gaohua Zhu 2 Debasish Banerjee 2 Maria K Chan 1

1Argonne National Laboratory Lemont United States2Toyota Motor Eng amp; Mfg NA Ann Arbor United States

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10:00 AM - *ZZ1.04
Electronic Structure and Charge Transport in Nanosystems with Ab Initio Calculations

Lin-Wang Wang 1

1Lawrence Berkeley National Lab Berkeley United States

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10:30 AM - ZZ1
Break

11:00 AM - *ZZ1.05
Understanding Complex Materials at Finite Temperatures by Ab Inito Methods

Tilmann Hickel 1 Biswanath Dutta 1 Albert Glensk 1 Fritz Koermann 1 Blazej Grabowski 1 Joerg U. Neugebauer 1

1Max-Planck-Institut fuuml;r Eisenforschung GmbH Duesseldorf Germany

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11:30 AM - ZZ1.06
Computational Screening of Half-Heusler Compounds for Thermoelectric Applications Using Electron-Phonon-Averaged Approximation

Georgy Samsonidze 1 Boris Kozinsky 1

1Robert Bosch LLC Cambridge United States

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11:45 AM - ZZ1.07
Solubility of Hydrogen and Vacancy Concentration in Nickel from First Principles Calculations

Arnaud Metsue 1 Abdelali Oudriss 1 Xavier Feaugas 1

1University of La Rochelle La Rochelle France

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12:00 PM - ZZ1.08
Hydrogen and Vacancy Clustering in Zirconium

Celine Varvenne 1 Olivier Mackain 2 Emmanuel Clouet 2

1EPFL - Swiss Institute of Technology Lausanne Switzerland2CEA Saclay Gif-sur-Yvette France

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Andreas Thore 1 Bjorn Alling 1 Johanna Rosen 1

1Linkouml;ping University Linkouml;ping Sweden

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2015-12-01   Show All Abstracts

Symposium Organizers

Douglas Galvao, Universidade Estadual de Campinas (UNICAMP)
Xingao Gong, Fudan University
Susan Sinnott, University of Florida
Frederic Soisson, CEA Saclay
ZZ4: Modeling Material Damage
Session Chairs
Hideaki Kasai
Patrick Shamberger
Tuesday PM, December 01, 2015
Sheraton, 2nd Floor, Independence West

2:30 AM - ZZ4.01
Atomistic Modeling of Xe Adsorption on UO2 Surfaces

Jack Arayro 1 Fabienne Ribeiro 1 Guy Treglia 2

1Institute of Radioprotection and Nuclear Safety (IRSN) Marseille France2Interdisciplinary Nanoscience Center of Marseille (CINaM) Marseille France

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2:45 AM - ZZ4.02
Cluster Dynamics in Irradiated UO2: Off-Stoichiometric Considerations for Voids, Loops and the Oxide Matrix

Sarah Khalil 1 Todd Allen 3 Anter El-Azab 2 Ahmed Hamed 2

1UW - Madison Madison United States2Purdue University West Lafayette United States3Idaho National Lab Idaho Falls United States

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3:00 AM - *ZZ4.03
The Role of Chemistry and Disorder on Ionic Conductivity in Pyrochlore

Blas P. Uberuaga 1 Romain Perriot 1

1Los Alamos Nat'l Lab Los Alamos United States

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3:30 AM - ZZ4
Break

4:00 AM - ZZ4.04
Non-Adiabatic Aspects of the Initial Stages of Radiation Damage

Magdalena Caro 1 Alfred Correa 2 Alfredo Caro 1

1Los Alamos National Laboratory Los Alamos United States2Lawrence Livermore National Laboratory Livermore United States

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4:15 AM - ZZ4.05
Acceleration of Cr Precipitation in alpha;-Fe by Irradiation

Frederic Soisson 1

1CEA Saclay Gif-sur-Yvette France

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4:30 AM - ZZ4.06
Dislocation Core Reconstruction Induced by Solute Atom Segregation in bcc Metals

Berengere Luthi 1 Lisa Ventelon 1 David Rodney 2 Francois Willaime 1

1CEA Gif-Sur-Yvette France2Universiteacute; Lyon I Villeurbanne France

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4:45 AM - ZZ4.07
Modeling Radiation Induced Segregation in Fe-Y-O Alloys

Christopher Nellis 1

1Virginia Polytechnic and State University Blacksburg United States

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ZZ3: Surfaces and Interfaces in Materials Science
Session Chairs
Frederic Soisson
Blas Uberuaga
Tuesday AM, December 01, 2015
Sheraton, 2nd Floor, Independence West

9:00 AM - *ZZ3.01
Rapid Prototyping of Phase Diagrams

Axel van de Walle 1

1Brown University Providence United States

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ZZ5: Poster Session
Session Chairs
Xingao Gong
Douglas Galvao
Tuesday PM, December 01, 2015
Hynes, Level 1, Hall B

9:00 AM - ZZ5.01
Mechanistic Implication in a New Cellulose Derived Cyclopentenone Derivative Synthesis

Liwei Zhao 1 Nnenna Elechi 1 Hua-Jun Fan 1

1Prairie View Aamp;M University Prairie View United States

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9:00 AM - ZZ5.02
Molecular Diodes

Filiberto Montiel 1

1Universidad Nacional Autoacute;noma de Meacute;xico Meacute;xico Mexico

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9:00 AM - ZZ5.03
Non-Perturbative Analysis of Impurity Effects on the Kubo Conductivity of Nano to Macroscopic Structures

Vicenta Sanchez 2 Fernando Sanchez 2 Carlos Ramirez 2 Chumin Wang 1

1Universidad Nacional Autonoma de Mexico, Instituto de Investigaciones en Materiales Mexico DF Mexico2Universidad Nacional Autonoma de Mexico Mexico City Mexico

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9:00 AM - ZZ5.04
Nucleation, Solidification and Grain Growth in Large-Scale Molecular Dynamics Simulation Performed on Graphics Processing Unit

Yasushi Shibuta 1 Shinji Sakane 2 Tomohiro Takaki 2 Munekazu Ohno 3

1Univ of Tokyo Tokyo Japan2Kyoto Institute of Technology Kyoto Japan3Hokkaido University Sapporo Japan

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9:00 AM - ZZ5.05
Phase-Field Modeling on Mechanical Switching in Ferroelectric Heterostructures

Bo Wang 1 Zijian Hong 1 Haidong Lu 2 Chang-Beom Eom 3 Alexei Gruverman 2 Long-Qing Chen 1

1The Pennsylvania State University University Park United States2University of Nebraska Lincoln United States3University of Wisconsin-Madison Madison United States

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9:00 AM - ZZ5.06
First-Principles Study of Electronic Properties of FeCrxSe Alloys

Sandeep Kumar 1 Surender Kumar 1 Prabhakar P Singh 1

1Indian Institute of Technology Bombay Mumbai India

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9:00 AM - ZZ5.07
First-Principles Calculation of Metal-Doped CaAlSiN3: Material Design for New Phosphors

Seunghun Jang 1 Jino Im 1 Bo Keuk Bang 1 Chang Hae Kim 1 Hyunju Chang 1 Ki-jeong Kong 1

1Korea Research Institute of Chemical Technology Daejeon Korea (the Republic of)

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9:00 AM - ZZ5.08
An Elemental Quest for Functional Materials: From Metastable Linkage Isomers to Hybrid Halide Perovskites

Jessica Bristow 1 Federico Brivio 1 Keith Tobias Butler 1 Clovis Caetano 1 Jarvist Moore Frost 1 Christopher Hendon 1 Adam J. Jackson 1 Jonathan M. Skelton 1 E. Lora da Silva 1 Katrine L. Svane 1 Ruo Xi Yang 1 Suzanne K. Wallace 1 Lucy Whalley 1 Aron Walsh 1

1University of Bath Bath United Kingdom

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9:00 AM - ZZ5.09
Using Artificial Neural Networks to Predict Processing-Microstructure Relationships in 7xxx-series Aluminum

Ashley Nelson Goulding 1 Hayden McLeod 1 Tom H. Sanders 1 Richard W. Neu 1

1Georgia Institute of Technology Atlanta United States

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9:00 AM - ZZ5.10
Grain Growth Modeling and Control with Local Temperature Gradients

Yixuan Tan 1 Chengjian Zheng 1 John Wen 1 Antoinette Maniatty 1

1Rensselaer Polytechnic Institute Troy United States

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9:00 AM - ZZ5.11
A Finite Element Model for the Electrical Microstructure of Rough Electrodes in Multi Layer Ceramic Capacitor Applications

James Peter Heath 1 Julian Dean 1 John Harding 1 Derek Sinclair 1

1University of Sheffield Sheffield United Kingdom

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9:00 AM - ZZ5.12
High-Throughput Testing of Stress Corrosion Cracking Susceptibility in 7050 Aluminum Alloys

Marika Manuud 1 Ashley Nelson Goulding 1 Tom H. Sanders 1 Preet Singh 1 Richard W. Neu 1

1Georgia Institute of Technology Atlanta United States

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9:00 AM - ZZ5.13
Combined Quantum and Reactive Molecular Dynamics Simulations of Nanocarbon Synthesis by High-Temperature Oxidation of Nanoparticles

Chunyang Sheng 2 1 Rajiv Kalia 1 2 Ying Li 1 3 Aiicniro Nakano 1 2 Kenichi Nomura 1 Pankaj Rajac 2 Kohei Shimamura 4 Fuyuki Shimojo 4 Priya Vashishta 1 2

1University of Southern California Los Angeles United States2University of Southern California Los Angeles United States3Argonne National Lab Argonne United States4Department of Physics, Kumamoto University Kumamoto Japan

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9:00 AM - ZZ5.14
Atomistic Understanding and Prediction of Alloying Effect of Si on Yield Strength of Steel

Shuhei Shinzato 1 Masato Wakeda 1 Hajime Kimizuka 1 Shigenobu Ogata 1 2

1Osaka University Osaka Japan2Kyoto University Kyoto Japan

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9:00 AM - ZZ5.15
Hydrogen and Carbon Interactions near Lattice Defects in BCC Iron by Combined Theoretical Methods

Tien Quang Nguyen 1 Hajime Kimizuka 1 Shigenobu Ogata 1 2

1Osaka University Toyonaka Japan2Kyoto University Kyoto Japan

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9:00 AM - ZZ5.16
Stability of Pt2Ru3 Anode Catalysts against CO in Fuel Cell by the Novel Materials Informatics Method

Shuhei Saito 1 Alam Md Khorshed 1 Hiromitsu Takaba 1

1Kogakuin University Tokyo Japan

Show Abstract

9:00 AM - ZZ5.17
Half-Metallicity in Armchair Blue Phosphorene Nanoribbons: A First Principles Study

Naresh Alaal 1 3 Nikhil Medhekar 2 Alok Shukla 3

1IITB-Monash Research Academy Mumbai India2Monash University Melbourne Australia3IIT Bombay Mumbai India

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9:00 AM - ZZ5.18
Fast Prediction of Breakdown Strength Enhancement Effect of Functional Groups in Polymer Nanocomposites

Ke Wu 1 Tyree Ratcllif 1 Yanhui Huang 2 Linda S. Schadler 2 Curtis M Breneman 1

1Rensselaer Polytechnic Institute Troy United States2Rensselaer Polytechnic Institute Troy United States

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9:00 AM - ZZ5.20
Scalable GW-BSE Software Development

Minjung Kim 1 Subhasish Mandal 1 Sohrab Ismail-Beigi 1 Qi Li 2 Glenn J Martyna 2 Eric Mikida 3 Eric Bohm 3 Nikhil Jain 3 Laxmikant Kale 3

1Yale University New Haven United States2IBM T. J. Watson Research Center Yorktown Heights United States3University of Illinois at Urbana-Champaign Champaign United States

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9:00 AM - ZZ5.21
Elucidating the Structural Disruption of Crystallized Tristearin Using Mixtures of Nanodiamonds and Surfactants

Zak Elliot Hughes 1 Tiffany Walsh 1

1Deakin University Geelong Australia

Show Abstract

9:00 AM - ZZ5.22
Improving the AC Ballistic Conductivity in Branched Nanowires: A Renormalization Plus Convolution Approach

Chumin Wang 1 Carlos Ramirez 2 Fernando Sanchez 2 Vicenta Sanchez 2

1Universidad Nacional Autonoma de Mexico, Instituto de Investigaciones en Materiales Mexico DF Mexico2Universidad Nacional Autonoma de Mexico Mexico City Mexico

Show Abstract

9:00 AM - ZZ5.23
"Pentahexoctiterdquo; A New 2D Allotrope of Carbon

Babu Ram 1 Aaditya Manjanath 1 Abhishek Kumar Singh 1

1Indian Institute of Science Bangalore India

Show Abstract

9:00 AM - ZZ5.24
Modeling and Simulation Method for Triboelectric Nanogenerators-- A New Mecahnical Energy Harvesting Device

Simiao Niu 1 Zhong Lin Wang 1

1Georgia Inst of Tech Atlanta United States

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9:00 AM - ZZ5.25
Phase Diagram Assisted Development of Nd-Mg-Ni Hydrogen Storage Alloys

Qun Luo 1 Qian Li 1 Kuo-Chih Chou 1

1Shanghai University Shanghai China

Show Abstract

9:00 AM - ZZ5.26
Nano-Deformation Mechanisms in Bone Tissue in Tension and Compression

Baptiste Depalle 2 Zhao Qin 1 Markus Buehler 1

1MIT Cambridge United States2Imperial College London London United Kingdom

Show Abstract

9:00 AM - ZZ5.27
Continuum Free Energy Based Discrete Element Models of Elastic Materials

Mahendaran Uchimali 1 Balkrishna Rao 1 Srikanth Vedantam 1

1IIT Madras Chennai India

Show Abstract

ZZ3: Surfaces and Interfaces in Materials Science
Session Chairs
Frederic Soisson
Blas Uberuaga
Tuesday AM, December 01, 2015
Sheraton, 2nd Floor, Independence West

9:30 AM - ZZ3.02
Water Clustering in Amorphous Polyimide by MD Simulations

Eleanor Coyle 1 Katherine Sebeck 1 John Kieffer 1

1University of Michigan Ann Arbor United States

Show Abstract

9:45 AM - ZZ3.03
Comparing the Recombination of Water Ions at a Solid-Liquid Interface to the Bulk

John Andrew Kattirtzi 1 Adam P Willard 1

1MIT Cambridge United States

Show Abstract

10:00 AM - ZZ3.04
Multiscale Computation of Surface Segregation Effect on Nanomaterial Properties

Guofeng Wang 1 Zhenyu Liu 1 Yinkai Lei 1

1Univ of Pittsburgh Pittsburgh United States

Show Abstract

10:15 AM - ZZ3.05
Multiscale Model for Interlayer Dislocations in Bilayer Materials

Shuyang Dai 1 Yang Xiang 3 David J Srolovitz 1 2

1University of Pennsylvania Philadelphia United States2University of Pennsylvania Philadelphia United States3Hong Kong University of Science and Technology Hong Kong China

Show Abstract

10:30 AM - ZZ3
Break

11:00 AM - ZZ3.06
Hydrodeoxygenation (HDO) of Acetone to Propylene on a MoO3 (010) Surface by Density Functional Theory

Beat Buesser 1 Manish Shetty 1 Yuriy Roman-Leshkov 1 William H. Green 1

1Massachusetts Institute of Technology Cambridge United States

Show Abstract

11:15 AM - *ZZ3.07
Surface and Interface as Foundation to Realizing Designer Materials

Hideaki Kasai 1 Ryan Lacdao Arevalo 2 Mary Clare Sison Escano 3

1National Institute of Technology, Akashi amp; Institute of Industrial Science, The University of Tokyo Akashi, Hyogo Japan2Philippine Normal University Manila Philippines3University of Fukui Fukui Japan

Show Abstract

11:45 AM - ZZ3.08
Surface Oxide Effect on the Adsorption of PMDA-ODA on Cu(111)

Jong-Hun Park 1 Ji-Hwan Lee 1 Aloysius Soon 1

1Yonsei University Seoul Korea (the Republic of)

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12:00 PM - ZZ3.09
First-Principles Elucidation of Facet-Selective, Epitaxially Stabilized Anatase and Rutile TiO2 Thin Films on (001), (101), and (111) (Ba, Sr)TiO3 Perovskite Surfaces

Zhongnan Xu 1 Paul Salvador 2 John Kitchin 1

1Carnegie Mellon University Pittsburgh United States2Carnegie Mellon University Pittsburgh United States

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12:15 PM - ZZ3.10
Computational Prediction of TiO2 (rutile) Grain Boundary Energies Using Reactive MD Potentials

Patrick Shamberger 1 Jennifer Wohlwend 2 3 Ajit Roy 2 Andrey Voevodin 2

1Texas Aamp;M University College Station United States2Air Force Research Laboratory Wright Patterson AFB United States3Universal Technology Corporation Dayton United States

Show Abstract