2019 MRS Spring Meeting & Exhibit

Symposium CP09 : Mathematical Aspects of Materials Science—Modeling, Analysis and Computations

2019-04-23   Show All Abstracts

Symposium Organizers

Dmitry Golovaty, University of Akron
Patricia Bauman, Purdue University
Maria Emelianenko, George Mason University
Jose Carrillo, Imperial College London

Symposium Support

Army Research Office
CP09.01: Modeling, Analysis and Simulations of Soft Matter
Session Chairs
Patricia Bauman
Dmitry Golovaty
Tuesday AM, April 23, 2019
PCC West, 100 Level, Room 106 B

10:30 AM - *CP09.01.01
Electrically Driven Three-Dimensional Solitary Waves as Director Bullets in Nematic Liquid Crystals

Oleg Lavrentovich1,Bing-Xiang Li1,Rui-Lin Xiao1,Sergij Shiyanovskii1

Kent State University1

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11:00 AM - *CP09.01.02
Chromonic Liquid Crystals and Bacteriophage Viruses

Maria-Carme Calderer1

University of Minnesota1

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11:30 AM - CP09.01.03
On the First Critical Field of a 3D Anisotropic Superconductivity Model

Guanying Peng1

University of Arizona1

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CP09.02: Mathematical Methods in Design of New Materials and Applications
Session Chairs
Patricia Bauman
Dmitry Golovaty
Tuesday PM, April 23, 2019
PCC West, 100 Level, Room 106 B

1:30 PM - *CP09.02.01
The Direct Conversion of Heat to Electricity Using Ferroelectric Oxides

Richard James1

University of Minnesota1

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2:00 PM - *CP09.02.02
Design of Nematics Through Colloidal Homogenisation

Arghir Zarnescu1,2

Basque Center for Applied Mathematics1,"Simion Stoilow" Institute of Mathematics2

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2:30 PM - *CP09.02.03
Hidden Variables and Internal Scales in Composite Materials

Elena Cherkaev1

University of Utah1

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3:00 PM -
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3:30 PM - CP09.02.04
Flow Effects in High-Frequency Homogenization of Porous Media in Electromagnetic Heat Exchangers

Burt Tilley1,Vadim Yakovlev1,Joseph Gaone1

Worcester Polytechnic Institute1

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3:45 PM - CP09.02.05
Predicting Dynamic Properties of Computer Designed Metal-Organic Frameworks by Deep Learning

Weiyi Zhang1,Chengxi Yang2,Matthew Campbell2,Alex Greaney1

University of California, Riverside1,Oregon State University2

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4:00 PM - CP09.02.06
Flexible Boundary Conditions for Random Alloys Using Machine Learning

Hyojung Kim1,Anne Marie Tan2,Dallas Trinkle1

University of Illinois at Urbana Champaign1,University of Florida2

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4:15 PM - CP09.02.07
Flow Instability Mechanism for Formation of Self-Ordered Porous Anodic Oxide Films

Pratyush Mishra1,Kurt Hebert1

Iowa State University1

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4:30 PM - CP09.02.08
A Fully Coupled Diffusional-Mechanical Finite Element Modeling for Tin Dioxide-Coated Copper Anode System in Lithium-Ion Batteries

Kyeong Jae Jeong1,Hoon-Hwe Cho2,Heung Nam Han1

Seoul National University1,Hanbat National University2

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2019-04-24   Show All Abstracts

Symposium Organizers

Dmitry Golovaty, University of Akron
Patricia Bauman, Purdue University
Maria Emelianenko, George Mason University
Jose Carrillo, Imperial College London

Symposium Support

Army Research Office
CP09.03: Evolution of Interfaces and Grain Growth
Session Chairs
Patricia Bauman
Dmitry Golovaty
Wednesday AM, April 24, 2019
PCC West, 100 Level, Room 106 B

8:30 AM - CP09.03.01
Development of an Experimental Method to Define the Kinetic Parameters of a Phase Field Model-Application to Zirconium Hydride Precipitation

Pierre-Clement Simon1,Arthur Motta1,Michael Tonks2

The Pennsylvania State University1,University of Florida2

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8:45 AM - CP09.03.02
Multi-Phase Field Model of Localized Corrosion Kinetics with Corrosion Products Formation

Talha Ansari1,San-Qiang Shi1

The Hong Kong Polytechnic University1

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9:00 AM - CP09.03.03
Precipitation and Strengthening Modeling for Disk-Shaped Particles in Aluminum Alloys—Size Distribution Considered

Yue Li1,2,3,Hongxiang Li1,Qiang Du2

University of Science and Technology Beijing1,SINTEF2,Norwegian University of Science and Technology3

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9:15 AM - CP09.03.04
Refraction with Phase Discontinuities on Nonflat Metasurfaces

Eric Stachura1,Cristian Gutierrez2,Luca Pallucchini2

Kennesaw State University1,Temple University2

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9:30 AM - *CP09.03.05
On the Voronoi Implicit Interface Method

Selim Esedoglu1,Alexander Zaitzeff1,Krishna Garikipati1

University of Michigan1

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10:00 AM -
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10:30 AM - *CP09.03.06
Theory and Modeling of Abnormal Grain Growth

Elizabeth Holm1,Carl Krill2

Carnegie Mellon University1,Ulm University2

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11:00 AM - *CP09.03.07
Shape and Composition Control in 2D-TMD Alloy Sheets—Benjamin "MoSeS" Franklin

David Srolovitz1,2,Joel Berry2,Simeon Ristic2,Songsong Zhou2

City University of Hong Kong1,University of Pennsylvania2

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11:30 AM - CP09.03.08
Γ-Convergence of Threshold Dynamics Algorithms

Tiago Salvador1,Selim Esedoglu1

University of Michigan1

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11:45 AM - CP09.03.09
Mathematical Modelling Beyond Computation—An Example on Epitaxial Growth of Magnetic Films for Tailoring of Magnetic Anisotropy

Artur Braun1

Empa1

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CP09.04: Atomistic Methods and Coarse—Graining
Session Chairs
Patricia Bauman
Dmitry Golovaty
Wednesday PM, April 24, 2019
PCC West, 100 Level, Room 106 B

1:30 PM - *CP09.04.01
Coarse-Graining Out of Equilibrium—From Particles to Dissipative PDEs

Celia Reina1,Xiaoguai Li1,Peter Embacher2,3,Nicolas Dirr3,Johannes Zimmer4

University of Pennsylvania1,University of Warwick2,Cardiff University3,University of Bath4

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2:00 PM - *CP09.04.02
Limit Shapes for Gibbs Ensembles of Partitions

Ibrahim Fatkullin1

University of Arizona1

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2:30 PM -
BREAK


3:30 PM - CP09.04.03
Motile Active Matter—Emergent Properties by Structure and Hydrodynamics

Roland Winkler1

Institute for Advanced Simulations1

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3:45 PM - CP09.04.04
A Variational Principle for Mass Transport Calculations

Dallas Trinkle1

University of Illinois at Urbana-Champaign1

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4:00 PM - CP09.04.05
A Regularised Dean-Kawasaki Model for Weakly Interacting Particles

Federico Cornalba1,Tony Shardlow1,Johannes Zimmer1

University of Bath, UK1

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4:15 PM - CP09.04.06
First-Principles Calculation of Third-Order Elastic Constants via Numerical Differentiation of the Second Piola-Kirchhoff Stress Tensor

Angelo Bongiorno1

College of Staten Island - CUNY1

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4:30 PM - CP09.04.07
Multiscale Modeling—First-Principles Parameterization of Force Fields for Classical Atomistic Simulations Using Atomistic Descriptors Extracted from Quantum Chemistry Calculations

Thomas Manz1,Taoyi Chen1,Julian Umeh1

New Mexico State Univ1

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CP09.05: Poster Session: Mathematical Aspects of Materials Science—Modeling, Analysis and Computations
Session Chairs
Patricia Bauman
Dmitry Golovaty
Wednesday PM, April 24, 2019
PCC North, 300 Level, Exhibit Hall C-E

5:00 PM - CP09.05.01
Computational Analysis of Structural Defects In Silica Aerogels Based on Experimental Data from Remote Temperature Sensing

Firouzeh Sabri1,Luis Caldera1,Hunter Gore1,Katherine Mitchell1,Xiao Shen1

University of Memphis1

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5:00 PM - CP09.05.02
Automatic Mass Spectrum Peak Labeling by Maximal Likelihood Estimate in Atom Probe Tomography

Alex Ulyanenkov1,Alexander Mikhalychev2,Nikita Lappo2,Svetlana Vlasenko2

Atomicus GmbH1,Atomicus OOO2

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5:00 PM - CP09.05.03
Numerical Simulation of Faceted Surface Modification by Chemical Etching for Solar Energy Technology

Zong-You Yang1,Jian-Xing Wang1,Kun-Dar Li1

National University of Tainan1

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5:00 PM - CP09.05.04
Simulation of Microstructural Evolution of Thin Films During Chemical Bath Deposition Process with the Changing Precursor Concentration

Kun-Dar Li1,Han-Lin Hu1

National University of Tainan1

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5:00 PM - CP09.05.05
The Peculiarities of Mathematical Modeling of Electromagnetic Stirring of Silicon Melt

Sergey Karabanov1,Dmitry Suvorov1,Dmitriy Tarabrin1,Andrey Trubitsyn1,Andrey Serebryakov1,Evgeny Slivkin1,Andrey Karabanov2,Oleg Belyakov2

Ryazan State Radio Engineering University1,Helios Resource Ltd.2

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5:00 PM - CP09.05.06
Theoretical Design and Characterization of Modified Graphene for Biomedical Applications

Ernesto Lopez Chavez1,2,José A I Díaz-Góngora2,Alberto García Quiroz1,Lucy Johana Jiménez González3

Autonomous Univ-Mexico City1,CICATA-IPN2,Universidad de Los Andes3

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5:00 PM - CP09.05.07
Computational Techniques for Calculating Material Properties from Coarse-Grained Epoxy Curing Simulations

Mike Henry1,Stephen Thomas2,Monet Alberts1,Carla Estridge3,Eric Jankowski1

Boise State University1,The University of Tennessee at Knoxville2,The Boeing Company3

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5:00 PM - CP09.05.08
On the {10-12}

Reza Namakian1,George Voyiadjis1

Louisiana State University1

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5:00 PM - CP09.05.09
Predicting Phase-Dependent Anisotropic Ion Transport in Single-Ion Conducting Block Copolyelectrolytes Using Dissipative Particle Dynamics Simulations And Diffusivity Tensors

Huanhuan Zhou1,Chenxi Zhai1,Shangchao Lin2

Florida State University1,Shanghai Jiao Tong University2

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5:00 PM - CP09.05.10
Computational Modeling of Surface Sputtering and Redeposition from Micro-Architected Surfaces

Andrew Alvarado1,Hsing-Yin Chang1,Jaime Marian1

University of California, Los Angeles1

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5:00 PM - CP09.05.11
Computational Modeling of Secondary Electron Emission from Micro-Architected Surfaces

Hsing-Yin Chang1,Andrew Alvarado1,Jaime Marian1

University of California, Los Angeles1

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5:00 PM - CP09.05.12
The Sensitivity of the Electron Transport Response within Zinc Oxide to Variations in the Crystal Temperature, the Doping Concentration, and the Non-Parabolicity Associated with the Lowest Energy Conduction Band Valley

Stephen O'Leary1,Poppy Siddiqua1,Walid Hadi2,Michael Shur3

University of British Columbia1,Florida State University2,Rensselaer Polytechnic Institute3

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5:00 PM - CP09.05.13
Simple Models for Testing Self-Assembly Robustness

Rachel Singleton1,Alex Chaney1,Mike Henry1,Eric Jankowski1

Boise State University1

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5:00 PM - CP09.05.14
Dislocation Dynamics of Deformation and Creep in Alloys

Ajay Annamareddy1,Jacob Eapen1

North Carolina State University1

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5:00 PM - CP09.05.15
Study of the Critical Probability of Percolation in a 3D Simulation System with Random Radius in Its Pores for Grids of Variable Size

Gustavo Ángel1,Yessica Yazmin Calderon-Segura1,Gennadiy Burlak1

Institute of Research in Basic and Applied Sciences1

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5:00 PM - CP09.05.16
Predicting Assemblies of Complex Macromolecules for Organic Photovoltaics

Mia Klopfenstein1,Mike Henry1,Evan Miller1,Matthew Jones1,Eric Jankowski1

Boise State University1

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5:00 PM - CP09.05.17
Coupled Ray Tracing and Lattice Boltzmann Model of TiO2 Micropillars Array for Water Purification

Pegah Mirabedini1,Agnieszka Truskowska2,Duncan Ashby1,Masaru Rao1,Alex Greaney1

University of California, Riverside1,Oregon State University2

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5:00 PM - CP09.05.18
Is Atomic Size-Mismatch a Sufficient Condition to Yield Fragility in Bulk Metallic Glass Forming Liquids?

Tina Mirzaei1

University of California, Riverside1

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5:00 PM - CP09.05.19
A Neural Networks Approach to Predicting the Orientations of Images

Vincent Davis1,2

North Carolina Central University1,North Carolina State University2

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5:00 PM - CP09.05.20
Surface Coupling Suppression by Nanostructure Manipulation in a SiO2 Thin Film

Sunny Situ1,Kartik Venkatraman1,Peter Rez1,Peter Crozier1

Arizona State University1

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5:00 PM - CP09.05.21
Atomic Scale Distribution of Oxygen Vacancies and Metal Atoms in BaCe1-x-yZrxYyO3-y/2 (y=0.15) Bulk and Grain-Boundary Using Genetic Algorithm and Lattice Statics

Yeong-Cheol Kim1,In-Gyu Choi1,Ki-Yung Kim1,Junyeong Jo1

KoreaTech1

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2019-04-25   Show All Abstracts

Symposium Organizers

Dmitry Golovaty, University of Akron
Patricia Bauman, Purdue University
Maria Emelianenko, George Mason University
Jose Carrillo, Imperial College London

Symposium Support

Army Research Office
CP09.06: Analysis of Materials—Instability, Defects and Fracture
Session Chairs
Patricia Bauman
Maria Emelianenko
Dmitry Golovaty
Thursday AM, April 25, 2019
PCC West, 100 Level, Room 106 B

8:30 AM - CP09.06.01
Modeling Fracture Due to Thermal Expansion of Polycrystalline Alpha Uranium at Room Temperature

Aashique Rezwan1,Andrea Jokisaari2,Michael Tonks3

The Pennsylvania State University1,Idaho National Laboratory2,University of Florida3

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8:45 AM - CP09.06.02
Continuum Stress Intensity Factors from Atomistic Fracture Simulations

Mark Wilson1,Scott Grutzik1,Michael Chandross1

Sandia National Laboratories1

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9:00 AM - *CP09.06.03
A Variational Perspective on Wrinkling Patterns in Thin Elastic Sheets

Robert Kohn1

New York University1

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9:30 AM - CP09.06.04
Equilibria for Thin Grain Systems—Surface Diffusion and Grain Migration

Amy Novick-Cohen1,Habiba Kalantarova1

Technion–Israel Institute of Technology1

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10:00 AM -
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10:30 AM - *CP09.06.05
Nonlocal Brittle Fracture Modeling

Robert Lipton1

Louisiana State University1

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11:00 AM - *CP09.06.06
Debonding of a Gel from a Rigid Substrate

Duvan Henao1,Maria-Carme Calderer2,Carlos Garavito-Garzon2,Suping Lyu3

Pontificia Universidad Catolica de Chile1,University of Minnesota2,Medtronic Inc.3

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11:30 AM - CP09.06.07
A Geometric Theory of Wrinkling for Confined Elastic Shells

Ian Tobasco1

University of Michigan1

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11:45 AM - CP09.06.08
Asymptotic Analysis of the Helical Twisting Power of Chirally Doped Nematics

Jamie Taylor1

BCAM1

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CP09.07: Mathematics of Nanoscale Structures and 2D Materials
Session Chairs
Patricia Bauman
Maria Emelianenko
Dmitry Golovaty
Thursday PM, April 25, 2019
PCC West, 100 Level, Room 106 B

1:30 PM - *CP09.07.01
Plasmonics on 2D Materials—A Flavor of Dispersion and Homogenization

Dionisios Margetis1

University of Maryland1

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2:00 PM - *CP09.07.02
Multiscale Modeling of van der Waals 2D Stacked Materials

John Lowengrub1,Zhenlin Guo1,Vivek Shenoy2

University of California, Irvine1,University of Pennsylvania2

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2:30 PM - CP09.07.03
Multiscale Modeling of Weakly Interacting Incommensurate 2D Lattices

J. Wilber1,Dmitry Golovaty1,Malena Espanol1

University of Akron1

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2:45 PM -
BREAK


3:15 PM - CP09.07.04
Hamiltonians and Order Parameters for Crystals Containing Orientable Molecules

John Thomas1,Jonathon Bechtel1,Anton Van Der Ven1

University of California, Santa Barbara1

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3:30 PM - CP09.07.05
A Practical Approach to Bypassing Kohn-Sham DFT Using Machine Learning Techniques

Amit Samanta1,John Klepeis1

Lawrence Livermore National Laboratory1

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3:45 PM - CP09.07.06
Thermal/Electrostatic Green’s Function for 2D Phosphorene/Metal Composite and Possibility of Its Measurement by Using SPM

Vinod Tewary1,Edward Garboczi1

National Institute of Standards and Technology1

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4:00 PM - CP09.07.07
Role of Mesoscopic Friction and Network Morphology in Carbon Nanotube Yarn Formation—A Distinct Element Method Study

Yuezhou Wang1,2,Hao Xu2,Grigorii Drozdov2,Traian Dumitrica2

Minnesota State University, Mankato1,University of Minnesota Twin Cities2

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4:15 PM - CP09.07.08
Towards Quantitative Modeling of Co-Based Superalloys

Wenkun Wu1,2,James Warren3,Peter Voorhees1,Olle Heinonen2,1

Northwestern University1,Argonne National Laboratory2,National Institute of Science and Technology3

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2019-04-26   Show All Abstracts

Symposium Organizers

Dmitry Golovaty, University of Akron
Patricia Bauman, Purdue University
Maria Emelianenko, George Mason University
Jose Carrillo, Imperial College London

Symposium Support

Army Research Office
CP09.08: Dislocations and the First Principles Modeling
Session Chairs
Patricia Bauman
Maria Emelianenko
Dmitry Golovaty
Friday AM, April 26, 2019
PCC North, 100 Level, Room 122 C

8:30 AM - CP09.08.01
Acousto-Plasmonic Coupling—The Raman Energy Density (RED)

Jose Luis Montaño-Priede1,Nicolas Large1,Lucien Saviot2,Adnen Mlayah3

The University of Texas at San Antonio1,Université de Bourgogne2,Université de Toulouse3

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8:45 AM - CP09.08.02
Assessing the Size Effect on Frank-Read Source Operation in f.c.c Metallic Materials Through Concurrent Atomicstic-Continuum Simulations

Thanh Phan1,Rigelesaiyin Ji1,Liming Xiong1

Iowa State University1

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9:00 AM - CP09.08.03
Modeling Dislocation Microstructural Pattern Transitions Using Reaction-Advection-Diffusion Laws

Aaditya Lakshmanan1,Veera Sundararaghavan1

University of Michigan1

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9:15 AM - CP09.08.04
Study Interfacial Effect of Domain Motion at Nanoscale by New Shell Model Potential

Yu-Wen Wang1,Wendung Hsu1

National Cheng Kung University1

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9:30 AM -
BREAK


10:00 AM - CP09.08.05
Quantifying the Length-Dependent Mobility of Dislocations in Metallic Materials from the Atomistic to the Microscale

Rigelesaiyin Ji1,Thanh Phan1,Liming Xiong1

Iowa State University1

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10:15 AM - CP09.08.06
Determining the Optimal Phase-Change Material via High-Throughput Calculations

Nicholas Pike1,Ole Martin Løvvik1,2

University of Oslo1,SINTEF Industry2

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10:30 AM - CP09.08.07
Coarse-Grained Modeling for Polymer Solutions via the Mori-Zwanzig Formalism

Wenxiao Pan1,Shu Wang1

University of Wisconsin–Madison1

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10:45 AM - CP09.08.08
Real-Space Formulation for Simulating Defects in Crystalline Materials from First Principles

Swarnava Ghosh1,Kaushik Bhattacharya1,Michael Ortiz1

California Institute of Technology (Caltech)1

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