Computational Materials Design - Prediction of Novel Phases
ORAL · V12 ·
Presentations
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Prediction of a new phosphorus allotrope with tunable direct band gap and high mobility
ORAL
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Presenters
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Woo Hyun Han
- Department of Physics, Korea Adv Inst of Sci & Tech
- Korea Adv Inst of Sci & Tech
Authors
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Woo Hyun Han
- Department of Physics, Korea Adv Inst of Sci & Tech
- Korea Adv Inst of Sci & Tech
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Sunghyun Kim
- Department of Materials, Imperial College London
- Imperial College London
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In-Ho Lee
- Center for Materials Genome, Korea Research Institute of Standards and Science
- Korea Research Institute of Standards and Science
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Kee Joo Chang
- Department of Physics, Korea Adv Inst of Sci & Tech
- Korea Adv Inst of Sci & Tech
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An accurate predictive framework for the experimental realizability of metastable polymorphs
ORAL
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Presenters
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Eric Jones
- Colorado School of Mines
Authors
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Eric Jones
- Colorado School of Mines
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Vladan Stevanovic
- Colorado School of Mines
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Phase Stability of High-Pressure Materials
ORAL
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Presenters
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Maximilian Amsler
- Materials Science and Engineering, Northwestern University
- Materials Science & Engineering, Northwestern University
Authors
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Maximilian Amsler
- Materials Science and Engineering, Northwestern University
- Materials Science & Engineering, Northwestern University
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Vinay Hegde
- Materials Science and Engineering, Northwestern University
- Northwestern Univ
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Christopher Wolverton
- Materials Science and Engineering, Northwestern University
- Materials Science & Engineering, Northwestern University
- Northwestern Univ
- Northwestern University
- Materials Science and Engineering, Northwestern Univ
- Department of Materials Science and Engineering, Northwestern University
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A Generalized Convex Hull Construction for Computational Materials Discovery
ORAL
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Presenters
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Edgar Engel
- Materials Science, Ecole Polytechnique Federale de Lausanne
Authors
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Edgar Engel
- Materials Science, Ecole Polytechnique Federale de Lausanne
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Andrea Anelli
- Materials Science, Ecole Polytechnique Federale de Lausanne
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Michele Ceriotti
- Materials Science, Ecole Polytechnique Federale de Lausanne
- EPFL - Lausanne
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Dynamic polymorphism in solids with multiple local minima on the atomic potential energy surface
ORAL
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Presenters
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Nikolai Zarkevich
- Department of Energy, Ames Laboratory
Authors
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Nikolai Zarkevich
- Department of Energy, Ames Laboratory
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Duane Johnson
- Iowa State University
- Iowa state university/Ames Laboratory
- Iowa State University / Ames Laboratory
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Vitalij Pecharsky
- Iowa State University
- Ames Laboratory, U.S. Department of Energy, and Department of Materials Science and Engineering, Iowa State University
- Materials Sceince and Engineering, Ames Laboratory
- Division of Materials Science and Engineering, Ames Laboratory
- Ames Laboratory
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Towards controlled morphology of bimetallic nanoparticles: Concentration and size effects
ORAL
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Presenters
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Javier Rojas
- CEDENNA & Physics department, Universidad de Santiago de Chile
Authors
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Javier Rojas
- CEDENNA & Physics department, Universidad de Santiago de Chile
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Eduardo Bringa
- CONICET & Facultad Ciencias Exactas y Naturales, Universidad Nacional de Cuyo
- Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Cuyo
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Rafael Gonzalez
- CEDENNA & Facultad de Ciencias, Universidad Mayor
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Sebastian Allende
- CEDENNA & Physics department, Universidad de Santiago de Chile
- Departamento de Fisica, Universidad de Santiago de Chile
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Samuel Baltazar
- CEDENNA & Physics department, Universidad de Santiago de Chile
- Physics Department and CEDENNA, Universidad de Santiago de Chile
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Simulation of Grain Boundary Kinetics in HCP Nanocrystals Using the Structural Phase-field Crystal (XPFC) model
ORAL
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Presenters
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Jason Luce
- Materials Science and Engineering, Univ of Michigan - Ann Arbor
Authors
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Jason Luce
- Materials Science and Engineering, Univ of Michigan - Ann Arbor
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Katsuyo Thornton
- Materials Science and Engineering, Univ of Michigan - Ann Arbor
- Materials Science and Engineering, University of Michigan
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Grain Growth Prediction Based on Data Assimilation by Implementing 4DVar on Phase-Field Models
ORAL
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Presenters
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Hiromichi Nagao
- Earthquake Research Institute, The University of Tokyo
Authors
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Shin-ichi Ito
- Earthquake Research Institute, The University of Tokyo
- Univ of Tokyo
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Hiromichi Nagao
- Earthquake Research Institute, The University of Tokyo
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Tadashi Kasuya
- Graduate School of Engineering, The University of Tokyo
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Junya Inoue
- Research Center for Advanced Science and Technology, The University of Tokyo
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Mesoscale modeling of mixed-type dislocations in face-centered cubic metals
ORAL
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Presenters
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Shuozhi Xu
- California NanoSystems Institute, Univ of California - Santa Barbara
- Mechanical Engineering, Univ of California - Santa Barbara
- Univ of California - Santa Barbara
Authors
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Shuozhi Xu
- California NanoSystems Institute, Univ of California - Santa Barbara
- Mechanical Engineering, Univ of California - Santa Barbara
- Univ of California - Santa Barbara
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Jaber Mianroodi
- RWTH Aachen
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Yuanqi Guo
- Beihang University
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Ruifeng Zhang
- Beihang University
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Abigail Hunter
- Los Alamos National Laboratory
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Irene Beyerlein
- University of California, Santa Barbara
- Mechanical Engineering, Univ of California - Santa Barbara
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Bob Svendsen
- RWTH Aachen
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Lateral and Vertical Heterostructures of h-GaN/h-AlN: Electron Confinement, Band Lineup and Quantum Structures
ORAL
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Presenters
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Engin Durgun
- Bilkent University
- National Nanotechnology Research Center (UNAM), Bilkent University
Authors
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Engin Durgun
- Bilkent University
- National Nanotechnology Research Center (UNAM), Bilkent University
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Abdullatif Onen
- Bilkent University
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Deniz Kecik
- Bilkent University
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Salim Ciraci
- Bilkent University
- Department of Physics, Bilkent University
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Composition-Dependent Phase Stability in Yttria Stabilized Zirconia: Clues from Lattice Dynamics Calculation
ORAL
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Presenters
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Jongmin Yun
- Materials Science and Engineering, Yonsei University
Authors
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Jongmin Yun
- Materials Science and Engineering, Yonsei University
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Ji-Hwan Lee
- Materials Science and Engineering, Yonsei University
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Emin Kilic
- Materials Science and Engineering, Yonsei University
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Aloysius Soon
- Materials Science and Engineering, Yonsei Univ
- Materials Science and Engineering, Yonsei University
- Materials Science & Engineering, Yonsei University
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First-Principles Exploration of Thermodynamically Stable Cs-O Compounds
ORAL
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Presenters
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Jinseon Park
- Department of Physics and Astronomy, University of Tennessee
Authors
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Jinseon Park
- Department of Physics and Astronomy, University of Tennessee
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Lizhi Zhang
- Department of Physics and Astronomy, University of Tennessee
- Department of Physics and Astronomy, University of Tennessee, Knoxville
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Mina Yoon
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
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Comparing the performance of Monkhorst-Pack and Chadi-Cohen <i>k</i>-point grids
ORAL
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Presenters
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Pandu Wisesa
- Materials Science and Engineering, Johns Hopkins Univ
Authors
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Pandu Wisesa
- Materials Science and Engineering, Johns Hopkins Univ
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Tim Mueller
- Johns Hopkins Univ
- Materials Science and Engineering, Johns Hopkins Univ
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Effect of vacancy ordering in metastable Ge-Sb-Te phase-change materials
ORAL
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Presenters
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Young-Sun Song
- Physics, POSTECH
Authors
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Young-Sun Song
- Physics, POSTECH
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Youngjae Choi
- Physics, POSTECH
- Yonsei University
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Sang-Hoon Lee
- Physics, POSTECH
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Seung-Hoon Jhi
- Physics, POSTECH
- Department of Physics, Pohang University of Science and Technology
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