2019 MRS Fall Meeting & Exhibit

Symposium MT01 : Advanced Atomistic Algorithms in Materials Science

2019-12-02   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University

Symposium Support

Bronze
Modelling and Simulation in Materials Science and Engineering | IOP Publishing
MT01.01: Electronic Structure I
Session Chairs
Enrique Martinez
William Witt
Monday AM, December 02, 2019
Hynes, Level 2, Room 206

8:00 AM - MT01.01.01
Recent Work Involving Orbital-Free Density Functional Theory

William Witt1,Beatriz Gonzalez del Rio1,Florian Libisch2,Kaili Jiang1,Emily Carter1

Princeton University1,Vienna University of Technology2

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8:30 AM - MT01.01.02
Has the Ubiquitous Use of Plane Wave DFT Codes Distorted the Perception of Functional Behavior and of the Need for +U?

Sergei Manzhos2,Daniel Koch1

National University of Singapore1,Institut National de la Recherche Scientifique2

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8:45 AM - MT01.01.03
Fast, Accurate and Scalable Large-Scale DFT Calculations Using DFT-FE

Vikram Gavini1,Phani Motamarri1,Sambit Das1

University of Michigan1

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9:15 AM - MT01.01.04
Unraveling Exciton Dynamics in 2D van der Waals Heterostructures

Gang Lu1,Junyi Liu1,Xu Zhang1

California State University Northridge1

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9:45 AM - MT01.01.05
Computational Raman Spectroscopy Based on Time-Dependent Density Functional Perturbation Theory

Xu Zhang1

California State University, Northridge1

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10:00 AM -
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10:30 AM - MT01.01.06
High-Throughput Materials Discovery and Development—Breakthroughs and Challenges in the Mapping of the Materials Genome

Marco Buongiorno Nardelli1

University of North Texas1

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11:00 AM - MT01.01.07
Accurate Ab Initio Tight Binding for Magnesium

Richard Fogarty1,Jana Smutna1,Andrew Horsfield1

Imperial College London1

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11:15 AM - MT01.01.08
Understanding the Transferability of Non-Orthogonal Tight Binding Models for Molecules and Metals

Marc Cawkwell1

Los Alamos National Laboratory1

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11:45 AM - MT01.01.09
Automated Uncertainty Quantification for Ab Initio Thermodynamics

Jan Janssen1,Tilmann Hickel1,Jörg Neugebauer1

Max-Planck-Institut für Eisenforschung GmbH1

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MT01.02: Electronic Structure II
Session Chairs
Marc Cawkwell
Gideon Simpson
Monday PM, December 02, 2019
Hynes, Level 2, Room 206

1:30 PM - MT01.02.01
The Limits of Two-Center Tight Binding for Close-Packed Metals

Jana Smutna1,Richard Fogarty1,Mark Wenman1,Andrew Horsfield1

Department of Materials, Imperial College London1

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1:45 PM - MT01.02.02
Spatially-Resolved Thermal Transport in Amorphous Solids from First Principles

George Varnavides1,2,Adam Jermyn3,Polina Anikeeva1,Prineha Narang2

Massachusetts Institute of Technology1,Harvard University2,University of California, Santa Barbara3

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2:00 PM - MT01.02.03
Polynomial Expansion and Purification Methods for Large Scale Electronic Structure Calculations

Purnima Ghale1,Harley Johnson1

University of Illinois at Urbana-Champaign1

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2:15 PM - MT01.02.04
Extreme Electric Fields in DFT

Michael Ashton1,Arpit Mishra1,Christoph Freysoldt1,Jörg Neugebauer1

Max Planck Institute for Iron Research1

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2:30 PM - MT01.02.05
Atomic Scale Einstein-de Haas Effect

Tomos Wells1,Andrew Horsfield1,Matthew Foulkes1,2,Sergei Dudarev1

Imperial College London1,University of Illinois at Urbana-Champaign2

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2:45 PM - MT01.02.06
Algorithms for the Generation of Generalized Monkhorst-Pack Grids

Yunzhe Wang1,Adarsh Balasubramanian1,Pandu Wisesa1,Tim Mueller1

Johns Hopkins University1

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3:00 PM -
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3:30 PM - MT01.02.07
Simulating Material Dynamics on Near-Term Quantum Computers

Lindsay Bassman1,Aravind Krishnamoorthy1,Kuang Liu1,Yifan Geng1,Daniel Shebib1,Shogo Fukushima2,Fuyuki Shimojo2,Rajiv Kalia1,Aiichiro Nakano1,Priya Vashishta1

University of Southern California1,Kumamoto University2

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3:45 PM - MT01.02.08
Determining Nanoscale Structures from Experimental Data Using FANTASTX

Maria Chan1,Eric Schwenker1,2,Venkata S Chaitanya Kolluru1,Arun Kumar Mannodi Kanakkithodi1,Spener Hills1

Argonne National Laboratory1,Northwestern University2

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4:00 PM - MT01.02.09
ReaxPro—Linking Quantum Chemistry to Reactor Design

Thomas Soini1

Software for Chemistry & Materials B.V.1

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4:15 PM - MT01.02.10
Iterative Approach to Calculating Transport Properties in Semiconductors

Satadeep Bhattacharjee1,Anup Kumar Mandia2,Seung Cheol Lee1,Bhaskaran Muralidharan2

Indo Korea Science and Technology Center1,Indian Institute of Technology Bombay2

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4:30 PM - MT01.02.11
Alchemical Perturbation Density Functional Theory (APDFT)

Guido Falk von Rudorff1,Anatole von Lilienfeld1

Universität Basel1

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2019-12-03   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University

Symposium Support

Bronze
Modelling and Simulation in Materials Science and Engineering | IOP Publishing
MT01.03: Empirical Methods—Machine Learning Potentials
Session Chairs
Vikram Gavini
Jan Janssen
Tuesday AM, December 03, 2019
Hynes, Level 2, Room 206

8:00 AM - MT01.03.01
Next Generation Extended Lagrangian First Principles Molecular Dynamics

Anders Niklasson1

Los Alamos National Laboratory1

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8:30 AM - MT01.03.02
Machine Learning Exchange Correlation Functionals for Density Functional Theory

David Clark1,Blake Duschatko1,Simon Batzner1,2,Jonathan Vandermause1,Boris Kozinsky1

Harvard University1,Massachusetts Institute of Technology2

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8:45 AM - MT01.03.03
Machine-Learning-Aided Development of Empirical Force-Fields

Mathieu Bauchy1

University of California, Los Angeles1

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9:00 AM - MT01.03.04
Toward Efficient Methods for Generating Transferable Neural-Network Interatomic Potentials

Talat Rahman1

University of Central Florida1

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9:30 AM - MT01.03.05
Neural Network Force Model for Large Scale Molecular Dynamics Simulation of Phase Change Materials

Pankaj Rajak1,Ken-ichi Nomura2,Subodh Tiwari2,Ye Luo1,Aiichiro Nakano2,Rajiv Kalia2,Priya Vashishta2

Argonne National Laboratory1,University of Southern California2

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9:45 AM - MT01.03.06
Learning Direct, Symmetry-Preserving and Efficient Force-Fields with Tensor-Field Neural Networks

Simon Batzner1,2,Tess Smidt3,Boris Kozinsky1

Harvard University1,Massachusetts Institute of Technology2,Lawrence Berkeley National Laboratory3

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10:00 AM -
BREAK


10:30 AM - MT01.03.07
An Extendable Framework to Design Empirical Potential with Tuneable Accuracy

Artur Tamm1,Amit Samanta1

Lawrence Livermore National Laboratory1

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10:45 AM - MT01.03.08
Molecular Dynamics Simulation Using Neural-Network Force Field Trained from Ab Initio Calculations

Lin-Wang Wang1

Lawrence Berkeley National Laboratory1

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11:15 AM - MT01.03.09
Simultaneous Structure Exploration and Machine-Learned Potential Fitting

Noam Bernstein1,Gabor Csanyi2,Volker Deringer2

U S Naval Research Lab1,University of Cambridge2

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11:30 AM - MT01.03.10
Effect of Particle Geometry on T1- and T2-weighted Relaxivities for MRI Applications

Alexis Lavin1,Bibek Thapa1

Universidad de Puerto Rico1

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11:45 AM - MT01.03.11
Lattice Dynamics and Thermodynamics of Strongly Anharmonic Solids via Bayesian Learning and Convolutional Neural Networks

Taishan Zhu1,Sheng Gong1,Jeffrey Grossman1

Massachusetts Institute of Technology1

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MT01.04: Empirical Methods I
Session Chairs
Anders Niklasson
Talat Rahman
Tuesday PM, December 03, 2019
Hynes, Level 2, Room 206

1:30 PM - MT01.04.01
Machine Learning for the Construction of Lattice Based Models

Mattias Ångqvist1,Fredrik Eriksson1,William Armando Muños1,Magnus Rahm1,Erik Fransson1,Céline Durniak2,Piotr Rozyczko2,Thomas Holm Rod2,Paul Erhart1

Chalmers University of Technology1,European Spallation Source2

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1:45 PM - MT01.04.02
AGNI—A Machine Learning Platform for the Rapid Prediction of Atomistic Properties

James Chapman1,Rohit Batra1,Huan Tran1,Chiho Kim1,Anand Chandrasekaran1,Deepak Kamal1,Christopher Kuenneth1,Rampi Ramprasad1

Georgia Institute of Technology1

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2:00 PM - MT01.04.03
A Neural Network Atomic Potential for Investigation of Dislocation Dynamics in BCC Iron

Hideki Mori1,Taisuke Ozaki2

College of Industrial Technology1,Institute for Solid State Physics, University of Tokyo2

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2:15 PM - MT01.04.04
Modeling Light Interstitials in Materials

Ju Li1

Massachusetts Institute of Technology1

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2:45 PM - MT01.04.05
Improving the Accuracy of Coupled Spin and Lattice Simulations

Julien Tranchida1

Sandia National Laboratories (NM)1

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3:00 PM -
BREAK


3:30 PM - MT01.04.06
Advancing Atomistic Capabilities for Heterogenous Systems

Susan Sinnott2,Difan Zhang1,Yuxiang Wang2,Alexandre Fonseca3

Pacific Northwest National Laboratory1,The Pennsylvania State University2,Universidade Estadual de Campinas (UNICAMP)3

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3:45 PM - MT01.04.07
Absolute Free Energy Calculation for Liquid Metals and Alloys

Michael Widom1

Carnegie Mellon University1

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4:00 PM - MT01.04.08
Fast and Accurate Machine Learning Models for Exhaustive Microstructure Sampling of Chemically Complex Materials

Chun-Wei Pao1,Hsin-An Chen1,Ping-Han Tang1,Guan-Jie Chen2,Yen-Ching Wu2,Sheng-Han Teng1

Academia Sinica1,National Taiwan University2

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4:15 PM - MT01.04.09
Framework for Amorphous Polymer Synthesis to Study Dielectric Properties Using Polarizable Reactive Molecular Dynamics

Ankit Mishra1,Ken-ichi Nomura1,Subodh Tiwari1,Aiichiro Nakano1,Rajiv Kalia1,Priya Vashishta1,Rampi Ramprasad2,Gregory A. Sotzing3,Yang Cao3

University of Southern California1,Georgia Institute of Technology2,University of Connecticut3

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4:30 PM - MT01.04.10
Bayesian Active Learning of Gaussian Process Weight Force Fields—Application to Stability of 2D Materials

Yu Xie1,Jonathan Vandermause1,Lixin Sun1,Andrea Cepellotti1,Boris Kozinsky1

Harvard University1

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4:45 PM - MT01.04.11
Learning Collective Variables for Enhanced Sampling with a Multi-Task Neural Network

Lixin Sun1,Simon Batzner1,Jonathan Vandermause1,Yu Xie1,Boris Kozinsky1

Harvard University1

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MT01.05: Poster Session: Advanced Atomistic Algorithms
Session Chairs
David Aristoff
Gideon Simpson
Artur Tamm
Tuesday PM, December 03, 2019
Hynes, Level 1, Hall B

8:00 PM - MT01.05.01
Tight Binding Simulation of a Graphene Capacitor

Andrew Horsfield1,Alexander Cowan1,Mario Zauchner1

Imperial College London1

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8:00 PM - MT01.05.02
Free Energy Minimization for the Prediction of Molecular Crystal Structures at Finite Temperatures

Hiroyuki Matsui1,Seiji Tsuzuki2,Yukihiro Shimoi2,Tatsuo Hasegawa3

Yamagata University1,National Institute of Advanced Industrial Science and Technology (AIST)2,The University of Tokyo3

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8:00 PM - MT01.05.03
Determining the Structure of Rosette Nanotubes Using Multi-Scale Molecular Modeling—Ring Stack vs Helical Tube

Arthur Gonzales1,2,Hector Grande2,Takeshi Yamazaki2,Hicham Fenniri2

University of the Philippines1,Northeastern University2

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8:00 PM - MT01.05.04
Comparison of Classical Molecular Dynamics and Ab Initio Molecular Dynamics Methods for Modeling Solvent - Lithium Salt Systems in Lithium Air Batteries

Emily Crabb1,Arthur France-Lanord1,Graham Leverick1,Ryan Stephens2,Yang Shao-Horn1,Jeffrey Grossman1

Massachusetts Institute of Technology1,Shell International Exploration & Production Inc.2

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8:00 PM - MT01.05.05
Uncovering Molecular Scale Driving Forces in Aggregation of Peptides for Silica Precipitation

Moke Mao1,Janani Sampath1,Jim Pfaendtner1,Gary Drobny1

University of Washington1

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8:00 PM - MT01.05.06
Fracture in Nanoporous Gold—A Combined Simulation and Experimental Study

Nathan Beets1,Joshua Stuckner1,Diana Farkas1,Mitsu Murayama1

Virginia Polytechnic Institute and State University1

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8:00 PM - MT01.05.07
Atomistic Studies of the Diffusion of H-Vacancy Complex in Cu

Junping Du1,2,W. T. Geng2,3,Kazuto Arakawa4,Ju Li5,Shigenobu Ogata2,1

Kyoto University1,Osaka University2,University of Science and Technology Beijing3,Shimane University4,Massachusetts Institute of Technology5

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8:00 PM - MT01.05.08
A Computational Study of Cubic Thin Films in WC-Co Cemented Carbides

Erik Fransson1,Martin Gren1,Göran Wahnström1

Chalmers University of Technology1

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8:00 PM - MT01.05.09
icet—A Python Library for Constructing and Sampling Alloy Cluster Expansions

Mattias Ångqvist1,William Armando Muños1,Magnus Rahm1,Erik Fransson1,Céline Durniak2,Piotr Rozyczko2,Thomas Holm Rod2,Paul Erhart1

Chalmers University of Technology1,European Spallation Source2

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8:00 PM - MT01.05.10
A Koopman’s Compliant Exchange Correlation Potential for Semiconductors

Michael Lorke1,Thomas Frauenheim1,Peter Deak1

University of Bremen1

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8:00 PM - MT01.05.11
A Non-Empirical Method for Eliminating Delocalization and Static Correlation Errors within Density Functional Theory for Studying Correlated Materials

Akash Bajaj1,Fang Liu1,Heather Kulik1

Massachusetts Institute of Technology1

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8:00 PM - MT01.05.12
Modelling and Simulation of Mesenchymal Stem Cells Differentiation and Proliferation on PCL-Graphene Scaffold at Molecular and Cellular Level

Qi Wu1,Pegi Haliti1,Bhushan Dharmadhikari1,Tolga Kaya2,Prabir Patra1

University of Bridgeport1,Sacred Heart University2

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8:00 PM - MT01.05.13
Running Collective Variable-Driven Hyper Dynamics in Parallel to Accelerate Molecular Dynamics Simulation of Initial Stage of Carbon Nanotube Growth

Satoru Fukuhara1,Yasushi Shibuta1

The University of Tokyo1

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8:00 PM - MT01.05.15
Capturing Electron-Phonon Coupling and Electronic Stopping in Molecular Dynamics Simulations with a Unified Model

Artur Tamm1,Magdalena Caro2,Alfredo Caro3,Alfredo Correa1

Lawrence Livermore National Laboratory1,Virginia Polytechnic Institute2,George Washington University3

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8:00 PM - MT01.05.16
First Passage Algorithms for Sink Strength Calculations—Application to Vacancy Emission and Absorption

Savneet Kaur1,Manuel Athenes1,Gilles Adjanor2,Thomas Jourdan1

Commissariat à l'énergie atomique et aux énergies alternatives1,EDF2

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8:00 PM - MT01.05.17
Phase Field Modeling of Rapid Solidification of Ti-Ni Alloy Parameterized Using Interfacial Properties Calculated from Atomistic Simulations

Sepideh Kavousi1,Brian Novak1,Dorel Moldovan1

Louisiana State University1

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8:00 PM - MT01.05.18
General Correlation between Electronic Factors and Solute-Defect Interactions in bcc Refractory Metals

Yong-Jie Hu1,Ge Zhao2,Baiyu Zhang3,Zi-Kui Liu2,Xiaofeng Qian3,Liang Qi1

University of Michigan1,The Pennsylvania State University2,Texas A&M University3

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8:00 PM - MT01.05.19
Study of Water Diffusion across Nanocomposite Reverse Osmosis Membranes—A Combined Molecular Dynamics and Kinetic Monte Carlo Approach

Rodolfo Cruz-Silva1,Syogo Tejima1,2,Aaron Morelos1,Josue Ortiz-Medina1,3,Takuya Hayashi1,Kenji Takeuchi1,Mauricio Terrones4,1,Morinobu Endo1

Shinshu University1,Research Organization for Information Science and Technology2,Universidad Panamericana3,The Pennsylvania State University4

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8:00 PM - MT01.05.20
Cluster Dynamics Modelling of Materials—A New Hybrid Deterministic/Stochastic Coupling Approach

Manuel Athenes1,Thomas Jourdan1,Gilles Adjanor1,2,Pierre Terrier1,2

CEA1,CERMICS2

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8:00 PM - MT01.05.21
Graphene Surface Chemistry and Oxidation in High Temperature Applications

José Graña-Otero1,Simon Schmitt1,Siamak Mahmoudi1,Evan Sullivan1,Gangotri Dey1

University of Kentucky1

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8:00 PM - MT01.05.22
The Hiphive Package for the Extraction of High-Order Force Constants by Machine Learning

Paul Erhart1,Fredrik Eriksson1,Erik Fransson1

Chalmers University of Technology1

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8:00 PM - MT01.05.23
Light Absorption and Refractive Index During Agglomeration and Surface Growth of Carbonaceous Nanoparticles

Georgios Kelesidis1,Sotiris Pratsinis1

ETH Zürich1

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8:00 PM - MT01.05.24
Computationally Guided Synthesis of Mesoporous Siliceous Materials Using Accelerated Reactive/Non-Reactive Molecular Dynamics Simulations

Nabankur Dasgupta1,Muraleedharan Gopal1,Adri van Duin1

Pennsylvania State University1

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8:00 PM - MT01.05.25
Defect Engineering of the Al2O3|Al Interface to Enhance Its Hydrogen Permeation Barrier Properties

Vrindaa Somjit1,Bilge Yildiz1

Massachusetts Institute of Technology1

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8:00 PM - MT01.05.26
Exploration of Mechanical Control Over Chiral Magnetic Phases from Atomistic to Mesoscopic Length Scales

Daniil Kitchaev1,Anton Van der Ven1

University of California Santa Barbara1

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8:00 PM - MT01.05.27
Optical and Electrical Properties of Point Defects in Cubic Zirconia

Elizabeth Chavira1,Mourad Boujnah1,A. El Kenz2,M. Loulidi2,H. Ez-Zahraouy2,A. Benyoussef3

Universidad Nacional Autónoma de México1,Mohammed V. University2,Hassan II Academy of Science and Technology3

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8:00 PM - MT01.05.28
First-Principles Study of HxWO3 for Neuromorphic Computing Applications

Konstantin Klyukin1,Bilge Yildiz1

Massachusetts Institute of Technology1

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8:00 PM - MT01.05.29
Real Space Renormalization Method for Atomic Scale Modeling of Thermoelectric Transport in Macroscopic Devices

Chumin Wang1,Vicenta Sanchez1

Universidad Nacional Autonoma de Mexico1

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8:00 PM - MT01.05.30
Ions at Graphitic Interfaces—The Role of Charge Transfer, Ion Hydration and Confinement

Tuan Anh Pham1,Cheng Zhan1,Maira Ceron1,Steven Hawks1,Minoru Otani2,Brandon Wood1,Michael Stadermann1,Patrick Campbell1

Lawrence Livermore National Laboratory1,National Institute of Advanced Industrial Science and Technology2

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8:00 PM - MT01.05.31
Structure and Optical Properties of Cellulose-Based Systems at Multiple Scales

Albert Kwansa1,Abhishek Singh1,Merve Fedai1,Yaroslava Yingling1

North Carolina State University1

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8:00 PM - MT01.05.32
Effect of Surface Defects on Field-Induced Hot-Carrier Chemistry in Dielectric Polymers

Subodh Tiwari1,Hiroyuki Kumazoe2,Thomas Linker1,Rampi Ramprasad3,Rajiv Kalia1,Aiichiro Nakano1,Fuyuki Shimojo2,Priya Vashishta1

University of Southern California1,Kumamoto University2,Georgia Institute of Technology3

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8:00 PM - MT01.05.33
Towards Predictive Design of Bio/Nano Interfaces of Self-Assembled Peptides on Single Atomic Layer Materials

Siddharth Rath1,Tatum Hennig1,Pedro Fisher-Marques1,Nitya Kumar1,Tyler Jorgenson1,David Starkebaum1,Rene Overney1,Mehmet Sarikaya1

University of Washington1

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8:00 PM - MT01.05.34
Oxidation State and Coordination of Cu-Dimers in Cu-ssz-13—A First-Principles Study

Unni Engedahl1,Henrik Grönbeck1,Anders Hellman1

Chalmers University of Technology1

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8:00 PM - MT01.05.35
There’s Room in the Middle—Nanocluster Coordination as an Approach to Mesoscale Modeling

Forrest Kaatz1,Adhemar Bultheel2

Mesalands Community College1,KU Leuven2

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8:00 PM - MT01.05.36
Vibrationally Accurate Interatomic Potentials

Andrew Rohskopf1,Asegun Henry1

Massachusetts Institute of Technology1

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2019-12-04   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University

Symposium Support

Bronze
Modelling and Simulation in Materials Science and Engineering | IOP Publishing
MT01.06: Empirical Methods II
Session Chairs
Manuel Athenes
Tony Lelièvre
Wednesday AM, December 04, 2019
Hynes, Level 2, Room 206

8:00 AM - MT01.06.01
Structures and Transformations of Metal Nanocrystals

Kristen Fichthorn1

The Pennsylvania State University1

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8:30 AM - MT01.06.02
Multiscale Modeling of Phase Transformation Microstructures

Ananya Renuka Balakrishna1

University of Minnesota1

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8:45 AM - MT01.06.03
Atomistic Analysis of Grain Boundary Segregation in Polycrystals

Christopher Schuh1,Malik Wagih1

Massachusetts Institute of Technology1

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9:15 AM - MT01.06.04
Investigating Complex Grain Boundary with Solute Segregation via a Combination of Genetic Algorithm and Grand Carnonical Ensemble

Mingfei Zhang1,Yong-Jie Hu1,Chaoming Yang1,Liang Qi1

University of Michigan1

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9:30 AM - MT01.06.05
Three Stages of Work Hardening in Full Atomistic Details—No Kidding

Vasily Bulatov1,Luis Zepeda-Ruiz1,Alexander Stukowski2,Nicolas Bertin1,Tomas Oppelstrup1,Nathan Barton1,Rodrigo Freitas3,1,4

Lawrence Livermore National Laboratory1,Darmstadt University2,Stanford University3,University of California, Berkeley4

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10:00 AM -
BREAK


10:30 AM - MT01.06.06
Uncertainty-Driven Construction of Markov Models—Finding and Evaluating Transition Rates

Thomas Swinburne1,Danny Perez2,Mihai-Cosmin Marinica3

CNRS / CINAM1,Los Alamos National Laboratory2,CEA Saclay3

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10:45 AM - MT01.06.07
Linking the Structure of the Energy Surface and Macroscopic Properties of Complex Materials

Normand Mousseau1

Université de Montréal1

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11:15 AM - MT01.06.08
Morphological Transitions in Cu Islands Grown on Strained Cu(100)

Jacques Amar1,Ehsan Sabbar1,Indiras Khatri1,Yunsic Shim1

University of Toledo1

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11:45 AM - MT01.06.09
A Simple Local Expression for the Prefactor in Transition State Theory

Sara Kadkhodaei1,Axel van de Walle2

University of Illinois at Chicago1,Brown University2

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MT01.07: Coarse Graining Methods
Session Chairs
Javier Llorca
Thomas Swinburne
Wednesday PM, December 04, 2019
Hynes, Level 2, Room 206

1:30 PM - MT01.07.01
Temperature in Coarse Grained Atomistic Simulation—Theoretical Formulation and Application Examples

Youping Chen1,Weixuan Li1,Rigelesaiyin Ji2,Yang Li1,Adrian Diaz1,Liming Xiong2

University of Florida1,Iowa State University2

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2:00 PM - MT01.07.02
Phase Field Crystal Modeling of Electromigration in Metals

Nan Wang1,Nikolas Provatas1

McGill University1

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2:30 PM -
BREAK


MT01.08: Rough Energy Landscapes
Session Chairs
David Aristoff
Thomas Swinburne
Wednesday PM, December 04, 2019
Hynes, Level 2, Room 206

3:30 PM - MT01.08.01
Sampling on Rough Energy Landscapes

Gideon Simpson1,Petr Plechac2

Drexel University1,University of Delaware2

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3:45 PM - MT01.08.02
Modelling the Solidification of Glasses

Steven Kenny1,Jamieson Christie1,Ying Zhou1

Loughborough University1

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4:15 PM - MT01.08.03
Configuration-Based Energy Minimization of 2D Incommensurate Heterostructures

Mitchell Luskin1

University of Minnesota1

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4:45 PM - MT01.08.04
Strengthening of Al-Cu Alloys by Guinier-Preston Zones—Predictions from Atomistic Simulations

Javier Llorca1,3,Gustavo Esteban-Manzanares1,Bárbara Bellón1,Ioannis Papadimitriou1,Enrique Martinez2

IMDEA Materials Institute1,Los Alamos National Laboratory2,Technical University of Madrid3

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2019-12-05   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University

Symposium Support

Bronze
Modelling and Simulation in Materials Science and Engineering | IOP Publishing
MT01.09: Accelerated Molecular Dynamics
Session Chairs
Kristen Fichthorn
Enrique Martinez
Thursday AM, December 05, 2019
Hynes, Level 2, Room 206

8:30 AM - MT01.09.01
Mathematical Foundations of Accelerated Molecular Dynamics Methods

Tony Lelièvre1,2

Ecole des Ponts1,Imperial College London2

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9:00 AM - MT01.09.02
Long-Time Dynamics Without Predefined States—A Data-Driven Parallel Replica Dynamics Approach

Danny Perez1

Los Alamos National Laboratory1

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9:30 AM - MT01.09.03
Shape Fluctuation of Metallic Nanoclusters—Observations from Long-Timescale Simulations

Rao Huang1,Danny Perez2

Xiamen University1,Los Alamos National Laboratory2

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9:45 AM - MT01.09.04
Parallel Trajectory Splicing for the Exascale

Andrew Garmon1,2,Danny Perez2

Clemson University1,Los Alamos National Laboratory2

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10:00 AM -
BREAK


10:30 AM - MT01.09.05
Accelerated Molecular Dynamics Simulations of Dislocation Climb in Nickel

Anne Marie Tan3,2,Lauren Smith1,2,Thomas Swinburne4,5,Danny Perez5,Dallas Trinkle2

University of California, Santa Barbara1,University of Illinois at Urbana-Champaign2,University of Florida3,CNRS, CINAM4,Los Alamos National Laboratory5

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10:45 AM - MT01.09.06
Atomistic/Discrete-Dislocations/Continuum Coupling in 3D

William Curtin1,Max Hodapp2,Guillaume Anciaux1

Ecole Polytechnique Federale Lausanne, Switzerland1,Skolkovo Institute of Science and Technology2

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11:15 AM - MT01.09.07
Multi-Scale Modeling of Structural and Heat Transport Properties of 2D Materials

Tapio Ala-Nissila1,2

Aalto University1,Loughborough University2

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11:45 AM - MT01.09.08
Modelling Native Defects in Transparent Conducting Oxides Using the hybrid QM/MM Embedded Cluster Technique

Qing Hou1,John Buckeridge1,Alexey Sokol1,Jingcheng Guan1,Richard Catlow1

University College London1

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MT01.10: Energy Landscape
Session Chairs
William Curtin
Danny Perez
Thursday PM, December 05, 2019
Hynes, Level 2, Room 206

1:30 PM - MT01.10.01
Systematic Saddle Point Searches from a Given Initial State Minimum

Hannes Jonsson1

University of Iceland1

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2:00 PM - MT01.10.02
Identification and Comparison of Interstitial Defect Configurations in Alumina

Alina Kononov1,Ethan Shapera1,Andre Schleife1

University of Illinois at Urbana-Champ1

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2:15 PM - MT01.10.03
Fast First-Passage Algorithms for Reversible Markov Processes on a Lattice—Application to Cluster Diffusion and Aggregation in α-Iron

Manuel Athenes1,Savneet Kaur1,Gilles Adjanor2,Thomas Jourdan1

CEA1,EDF2

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2:45 PM - MT01.10.04
Generalized Numerical Solutions for Stochastic Dynamics of First-Order Phase Transformations

Nicholas Julian1,2,Enrique Martinez2,Jaime Marian1

University of California, Los Angeles1,Los Alamos National Laboratory2

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3:00 PM -
BREAK


MT01.11: Reactive Force Field
Session Chairs
Hannes Jonsson
Gideon Simpson
Thursday PM, December 05, 2019
Hynes, Level 2, Room 206

3:30 PM - MT01.11.01
Systematic Development of Reliable Machine Learning Interatomic Models

Ellad Tadmor1

University of Minnesota1

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4:00 PM - MT01.11.02
An Initial Design-Based Deep Learning Framework for ReaxFF Force Field Training

Mert Sengul1,Ying Hung2,Tirthankar Dasgupta2,Adri van Duin1

The Pennsylvania State University1,Rutgers, The State University of New Jersey2

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4:15 PM - MT01.11.03
Estimating Machine Learning Uncertainty for Kinetic Monte Carlo Migration Barrier Regression

Jyri Kimari1,Jussi Määttä1,Viacheslav Bazaliy1,Teemu Roos1,Kai Nordlund1,Flyura Djurabekova1

University of Helsinki1

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4:30 PM - MT01.11.04
Computational Study on the Dielectric Strength of the Crosslinked Polyethylene Using e-ReaxFF Reactive Force Field

Dooman Akbarian1,Dundar Yilmaz1,Hunter Woodward2,Jonathan Moore2,Adri van Duin1

The Pennsylvania State University1,The Dow Chemical Company2

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4:45 PM - MT01.11.05
Machine Learning Assisted Hybrid Reactive Molecular Dynamics Simulations

Dundar Yilmaz1,Karthik Ganeshan1,Muraleedharan Gopal1,Chen Chen1,Dooman Akbarian1,Adri van Duin1

The Pennsylvania State University1

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Symposium Support