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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

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

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

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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