Symposium TC04 : Advanced Atomistic Algorithms in Materials Science

2017-11-27   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
Graeme Henkelman, University of Texas
Hannes Jonsson, University of Iceland
Steven Kenny, Loughborough University

Symposium Support

Modelling and Simulation in Materials Science and Engineering | IOP Publishing
TC04.01: First Principles I
Session Chairs
Enrique Martinez
Danny Perez
Monday AM, November 27, 2017
Hynes, Level 2, Room 202

8:30 AM - *TC04.01.01
Advances in Orbital-Free Density Functional Theory Simulations of Materials

Beatriz del Rio 1 , William Witt 1 , Johannes Dieterich 1 , Emily Carter 2
1 Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey, United States, 2 School of Engineering and Applied Science, Princeton University, Princeton, New Jersey, United States

Show Abstract

9:00 AM - *TC04.01.02
High-Throughput Materials Discovery and Development—Breakthroughs and Challenges in the Mapping of the Materials Genome

Marco Buongiorno Nardelli 1
1 , University of North Texas, Denton, Texas, United States

Show Abstract

9:30 AM - TC04.01.03
A Quantum-Accurate Force Field for Molybdenum from Machine Learning of Large Materials Data

Chi Chen 1 , Zhi Deng 1 , Richard Tran 1 , Hanmei Tang 1 , Iek-Heng Chu 1 , Shyue Ping Ong 1
1 Nanoengineering, University of California, San Diego, La Jolla, California, United States

Show Abstract

9:45 AM - TC04.01.04
Advanced Understanding on Dielectric Breakdown from Quantum Kinetic Monte Carlo Simulations

Fei Lin 1 , Jianqiu Huang 1 , Celine Hin 1
1 , Virginia Tech, Blacksburg, Virginia, United States

Show Abstract

10:00 AM -
BREAK

10:30 AM - *TC04.01.05
Atomic-Resolution Simulation of Real-Timescale Deformation Processes

Ju Li 1
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Show Abstract

11:00 AM - TC04.01.06
Density Functional Tight Binding Simulations of Reaction Chemistry in Nitromethane with LATTE-LAMMPS

Romain Perriot 1 , Marc Cawkwell 1 , Shawn McGrane 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract

11:15 AM - *TC04.01.07
From Linear Scaling Density Functional Theory Calculation to Atomic Force Field Fitting

Lin-Wang Wang 1
1 , Lawrence Berkeley National Lab, Berkeley, California, United States

Show Abstract

11:45 AM - TC04.01.08
Hybrid Quantum-Classical Simulation of Interface of Epoxy Resin and Al Metal—Moisture Effects on Adhesion

Shuji Ogata 1 , Masayuki Uranagase 1
1 , Nagoya Inst of Technology, Nagoya Japan

Show Abstract

TC04.02: First Principles II
Session Chairs
Steven Kenny
Romain Perriot
Monday PM, November 27, 2017
Hynes, Level 2, Room 202

1:30 PM - *TC04.02.01
Accurate and Efficient Molecular Dynamics with N-Body Machine Learning Force Fields

Aldo Glielmo 4 , Claudio Zeni 4 , Peter Sollich 4 , Federico Bianchini 3 , James Kermode 2 , Alessandro De Vita 4 1
4 , King's College London, London United Kingdom, 3 , University of Oslo, Oslo Norway, 2 , University of Warwick, Warwick United Kingdom, 1 Engineering and Architecture, University of Trieste, Trieste Italy

Show Abstract

2:00 PM - TC04.02.02
Feature Engineering for First Principles Atomistic Hamiltonians

John Thomas 1 , Anton Van der Ven 1
1 , University of California, Santa Barbara, Santa Barbara, California, United States

Show Abstract

2:15 PM - *TC04.02.03
Charge Density Based Embedding for QM/MM Modeling of Metals

Gang Lu 1
1 , California State University, Northridge, Northridge, California, United States

Show Abstract

2:45 PM - TC04.02.04
Computing Energy Barriers for Rare Events from QM/MM Simulations through the Virtual Work Principle

Thomas Swinburne 1 2 , James Kermode 3
1 , T-1 Group, Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 2 , CCFE, UKAEA, Abingdon United Kingdom, 3 , University of Warwick, Coventry United Kingdom

Show Abstract

3:00 PM -
BREAK

3:30 PM - *TC04.02.05
Large-Scale Real-Space Electronic Structure Calculations

Vikram Gavini 1 , Phani Motamarri 1 , Bikash Kanungo 1
1 , University of Michigan, Ann Arbor, Michigan, United States

Show Abstract

4:00 PM - TC04.02.06
Implications of the DFT+U Method on Polaron Properties in Energy Materials

Zi Wang 1 , Casey Brock 2 , Amina Matt 3 , Kirk Bevan 1
1 , McGill University, Montreal, Quebec, Canada, 2 , Vanderbilt University, Nashville, Tennessee, United States, 3 , Ecole Polytechnique Federale de Lausanne, Lausanne Switzerland

Show Abstract

4:15 PM - *TC04.02.07
Calculating Alloy Phase Diagrams with Nested Sampling

Robert Baldock 1 , Christopher Sutton 2 , Luca Ghiringhelli 2 , Michael Payne 3 , Gábor Csányi 4 , Nicola Marzari 1
1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Lausanne Switzerland, 2 , Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin Germany, 3 Department of Physics, University of Cambridge, Cambridge United Kingdom, 4 Department of Engineering, University of Cambridge, Cambridge United Kingdom

Show Abstract

4:45 PM - TC04.02.08
Grand-Canonical Minima Hopping (GCMH) Potential Energy Surface Exploration for 2D Materials and Fullerenes

Brian McGuigan 1 , Pascal Pochet 2 , Harley Johnson 1
1 Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States, 2 Atomistic Simulation Laboratory, Alternative Energies and Atomic Energy Commission (CEA), Grenoble, Auvergne-Rhône-Alpes , France

Show Abstract

2017-11-28   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
Graeme Henkelman, University of Texas
Hannes Jonsson, University of Iceland
Steven Kenny, Loughborough University

Symposium Support

Modelling and Simulation in Materials Science and Engineering | IOP Publishing
TC04.03: Atomistic
Session Chairs
Vikram Gavini
Qian Yang
Tuesday AM, November 28, 2017
Hynes, Level 2, Room 202

8:00 AM - *TC04.03.01
Molecular Dynamics—From the First Principles of Quantum Mechanics to Computer Aided Materials Design

Anders Niklasson 1
1 Theoretical Division T-1, Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract

8:30 AM - TC04.03.02
Artificial Driving Force Methods to Accelerate HCP Grain Boundary Motion in Molecular Dynamics

Shawn Coleman 1 , Matthew Guziewski 2 , Christopher Weinberger 2
1 , U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland, United States, 2 Mechanical Engineering, Colorado State University, Fort Collins, Colorado, United States

Show Abstract

8:45 AM - *TC04.03.03
Multiscale Modelling of Graphene from Nano to Micron Scales

Tapio Ala-Nissila 2 1
2 Department of Applied Physics, Aalto University School of Science, Espoo Finland, 1 Departments of Mathematical Sciences and Physics, Loughborough University, Loughborough United Kingdom

Show Abstract

9:15 AM - TC04.03.04
Modelling Phonon Lifetimes in Classical Molecular Dynamics

Artur Tamm 1 , Magdalena Caro 2 , Alfredo Caro 3 , Alfredo Correa 1
1 , Lawrence Livermore National Laboratory, Livermore, California, United States, 2 , Virginia Polytechnic Institute and State University, Blacksburg, Virginia, United States, 3 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract

9:30 AM - TC04.03.05
A Deep Neural Network Atomic Potential for Investigation of Lattice Defects in Aluminum

Hideki Mori 1
1 , College of Industrial Technology, Amagasaki Japan

Show Abstract

9:45 AM - TC04.03.06
Multiscale Modeling of Realistic Two-Dimensional Materials

Petri Hirvonen 1 , Zheyong Fan 1 , Mikko Ervasti 1 , Morteza Jalalvand 2 3 , Khatereh Azizi 2 1 , Ville Vierimaa 1 , Matthew Seymour 5 , Luiz Pereira 4 , Davide Donadio 6 , S. Mehdi Vaez Allaei 2 , Nikolas Provatas 5 , Ari Harju 1 , Ken Elder 7 , Tapio Ala-Nissila 1 8
1 , Aalto University, Espoo Finland, 2 , University of Tehran, Tehran Iran (the Islamic Republic of), 3 , Institute for Advanced Studies in Basic Sciences, Zanjan Iran (the Islamic Republic of), 5 , McGill University, Montreal, Quebec, Canada, 4 , Universidade Federal do Rio Grande do Norte, Natal Brazil, 6 , University of California, Davis, Davis, California, United States, 7 , Oakland University, Rochester, Michigan, United States, 8 , Loughborough University, Loughborough United Kingdom

Show Abstract

10:00 AM -
BREAK

10:30 AM - *TC04.03.07
The Inverse Problem in Atomistic Thermodynamics—A Method to Find Element Combinations that Achieve a Target Atomistic Structure

Arvind Kalidindi 1 , Peter Larsen 1 , Christopher Schuh 1
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Show Abstract

11:00 AM - *TC04.03.08
Finding Reaction Coordinates during Phase Transformations in Solids

Jutta Rogal 1 2
1 ICAMS, Ruhr University Bochum, Bochum Germany, 2 Chemistry, New York University, New York, New York, United States

Show Abstract

11:30 AM - TC04.03.09
Hybrid Quantum-Classical Design and Experimental Confirmation of a Porous Silicon Multilayer Reflector

Alessio Palavicini 1 , Chumin Wang 1
1 , Universidad Nacional Autonoma de Mexico, Mexico City Mexico

Show Abstract

11:45 AM - TC04.03.10
Coupling MD with Phase Field Models—Atomistically Informed Free Energy Representation for Applications in Organic Electronics

Balaji Sesha Sarath Pokuri 1 , Shi Li 2 , Rabeh Ali 1 , Sean Ryno 2 , Chad Risko 2 , Baskar Ganapathysubramanian 1
1 , Iowa State University, Ames, Iowa, United States, 2 , University of Kentucky, Lexington, Kentucky, United States

Show Abstract

TC04.04: Atomistic-Continuum
Session Chairs
Jutta Rogal
Ellad Tadmor
Tuesday PM, November 28, 2017
Hynes, Level 2, Room 202

1:30 PM - *TC04.04.01
Mathematical Underpinnings of Diffusive Molecular Dynamics

Brittan Farmer 3 , Petr Plechac 2 , Mitchell Luskin 3 , Gideon Simpson 1
3 Mathematics, University of Minnesota, Minneapolis, Minnesota, United States, 2 Mathematics, University of Delaware, Newark, Delaware, United States, 1 Mathematics, Drexel University, Philadelphia, Pennsylvania, United States

Show Abstract

2:00 PM - TC04.04.02
An Implementation for Mass and Heat Diffusion in Atomic Systems

Dingyi Sun 1 , Mauricio Ponga 2
1 , Brown University, Providence, Rhode Island, United States, 2 , University of British Columbia, Vancouver, British Columbia, Canada

Show Abstract

2:15 PM - *TC04.04.03
Hyperdynamics + Quasicontinuum = Hyper-QC

Ellad Tadmor 1
1 , University of Minnesota, Minneapolis, Minnesota, United States

Show Abstract

2:45 PM - TC04.04.04
An Atomistic Continuum Model to Investigate the Dynamic Evolution of Microstructure During Laser Shock Loading of Al Microstructures

Sergey Galitskiy 1 , Dmitry Ivanov 2 , Avinash Dongare 1
1 , University of Connecticut, Storrs, Connecticut, United States, 2 Theoretical Physics II, University of Kassel, Kassel Germany

Show Abstract

3:00 PM -
BREAK

3:30 PM - TC04.04.05
Computing Phonon Dispersion Using Fast Zero-Point Correlations of Conjugate Variables

Anant Raj 1 , Jacob Eapen 1
1 , North Carolina State University, Raleigh, North Carolina, United States

Show Abstract

3:45 PM - TC04.04.06
Comprehensively Integrated Environment for Advanced Materials Simulations (CINEMAS)

Kapil Gupta 1 , S. C. Lee 1
1 , Indo-Korea Science and Technology Center (IKST), Korea Institute of Science and Technology (KIST), Bangalore INDIA, Bangalore India

Show Abstract

4:00 PM - *TC04.04.07
Atomistic Growth Mechanisms and Property Optimization of 2D Materials

Zhenyu Zhang 1
1 , University of Science and Technology of China, Hefei, Anhui, China

Show Abstract

4:30 PM - TC04.04.08
Scaling of Molecular Dynamics Simulations to the Mesoscales Using Quasi Coarse Grained Dynamics

Sumit Suresh 1 , Avinash Dongare 1
1 Department of Materials Science and Engineering, Institute of Materials Science, University of Connecticut, Storrs, Connecticut, United States

Show Abstract

4:45 PM - TC04.04.09
From the Atomistic to the Mesoscale—Modeling Precipitation in Alloys

Anirudh Raju Natarajan 1 , John Thomas 1 , Brian Puchala 2 , Anton Van der Ven 1
1 , University of California, Santa Barbara, Santa Barbara, California, United States, 2 Materials Science & Engineering, University of Michigan–Ann Arbor, Ann Arbor, Michigan, United States

Show Abstract

TC04.05: Poster Session: Advanced Atomistic Algorithms in Materials Science
Session Chairs
Tuesday PM, November 28, 2017
Hynes, Level 1, Hall B

8:00 PM - TC04.05.01
Temperature Dependent Atomic Segregation and Structural Evolution of (PdPt)923 Alloyed-Bimetallic Nanoparticles—A Molecular Dynamics Study

Carlos Rodriguez-Proenza 1 6 , Cristy Azanza-Ricardo 2 , José Rodríguez-López 3 , Ramiro Perez-Campos 4 , Rodrigo Alonso Esparza Muñoz 5
1 Nanotecnología, Posgrado en Ciencia e Ingeniería de Materiales, Centro de Física Aplicada y Tecnología Avanzada, Universidad Nacional Autónoma de México, Campus Juriquilla, Querétaro, Querétaro, Mexico, 6 Ciencias Básicas, Instituto Tecnológico de Querétaro, Querétaro, Querétaro, Mexico, 2 Biología Molecular, Centro de Física Aplicada y Tecnología Avanzada, UNAM, Querétaro, Querétaro, Mexico, 3 Materiales Avanzados, Instituto Potosino de Investigación Científica y Tecnológica, A.C., San Luís Potosí, San Luís Potosí, Mexico, 4 Nanotecnología, Centro de Física Aplicada y Tecnología Avanzada, UNAM, Querétaro, Querétaro, Mexico, 5 Nanotecnología, Centro de Física Aplicada y Tecnología Avanzada, UNAM, Querétaro, Querétaro, Mexico

Show Abstract

8:00 PM - TC04.05.02
Screening of Guest Metals in Metal-Organic-Frameworks for the Oxygen Reduction Reaction

Wenrui Chai 1
1 Chemistry, University of Texas at Austin, Austin, Texas, United States

Show Abstract

8:00 PM - TC04.05.03
Free Energy Barriers in Large Crystalline Systems without Collective Coordinate Functions

Thomas Swinburne 1 3 , Mihai-Cosmin Marinica 2
1 , T-1 Group, Los Alamos National Laboratory, Los Alamos United Kingdom, 3 Materials Modelling, CCFE, UKAEA, Abingdon United Kingdom, 2 DEN-CEA, Université Paris-Saclay, Paris, Gif-sur-Yvette, France

Show Abstract

8:00 PM - TC04.05.05
Smart MD-Sampling Method for Interfacial Free Energy between Polymer-Grafted Substrate and Liquid

Masayuki Uranagase 1 , Shuji Ogata 1
1 , Nagoya Institute of Technology, Nagoya Japan

Show Abstract

8:00 PM - TC04.05.08
Hydrogen Diffusion in Palladium under Hydrostatic Strain—Ab Initio Path Integral Molecular Dynamics Study

Hajime Kimizuka 1 , Shigenobu Ogata 1 2
1 , Osaka University, Osaka Japan, 2 , Kyoto University, Kyoto Japan

Show Abstract

8:00 PM - TC04.05.09
Structural and Mechanic Properties of Gd2(TM)2O7 with TM = Mo, Ru and Ti Pyrochlores—A First-Principles Calculation

Amaranta Castro Espinosa 1 , Martin Romero Martinez 2 , Raúl Escamilla Guerrero 1 , Francisco Morales Leal 1 , Oscar Olicón Hernández 1
1 Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México (UNAM), Ciudad de México Mexico, 2 Facultad de Ciencias, Universidad Nacional Autónoma de México (UNAM), Ciudad de México Mexico

Show Abstract

8:00 PM - TC04.05.10
Mechanical and Tribological Properties of Graphene Reinforced Natural Rubber Composites—A Molecular Dynamics Study

Raj Chawla 1
1 Mechanical Engineering, Lovely Professional University, Jalandhar, Punjab, India

Show Abstract

8:00 PM - TC04.05.11
Theoretical Prediction of Glass Forming Ability of Cu-Zr Alloys Based on Nucleation Theory and Molecular Dynamics Simulation

Yuji Sato 1 , Chiaki Nakai 1 , Masato Wakeda 1 , Shigenobu Ogata 1 2
1 Department of Mechanical Science and Bioengineering, Osaka University, Toyonaka, Osaka, Japan, 2 Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Kyoto, Kyoto, Japan

Show Abstract

8:00 PM - TC04.05.12
Heterogeneity in Homogeneous Nucleation from Billion-Atom Molecular Dynamics Simulation by Multi-GPUs Parallel Computation

Yasushi Shibuta 1 , Shinji Sakane 2 , Eisuke Miyoshi 2 , Shin Okita 1 , Tomohiro Takaki 2 , Munekazu Ohno 3
1 , The University of Tokyo, Tokyo Japan, 2 , Kyoto Institute of Technology, Kyoto Japan, 3 , Hokkaido University, Sapporo Japan

Show Abstract

8:00 PM - TC04.05.14
Linking Phase Field and Atomistic Simulation to Study Solidification in Undercooled Titanium

Sepideh Kavousi 1 , Brian Novak 1 , Mohammad Dodaran 1 , Dorel Moldovan 1
1 , Louisiana State University, Baton Rouge, Louisiana, United States

Show Abstract

8:00 PM - TC04.05.15
Kinetic Monte Carlo Simulations of Oxygen Diffusion in Environmental Barrier Coating Materials

Brian Good 1
1 , NASA Glenn Research Ctr, Cleveland, Ohio, United States

Show Abstract

8:00 PM - TC04.05.16
Phase-Field Crystal Modeling in Materials Science—From Fundamentals to Applications

Salvador Valtierra 1 , Kirk Bevan 1 , Nana Ofori-Opoku 2 3 , Nan Wang 1 , Nikolas Provatas 1
1 , McGill University, Montreal, Quebec, Canada, 2 Center for Hierarchical Materials Design, Northwestern University, Evanston, Illinois, United States, 3 Materials Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland, United States

Show Abstract

8:00 PM - TC04.05.17
Computational Analysis on Defect Behavior Near Surface and Grain Boundaries in Metallic Systems Using Long-Time Atomistic Simulations

Shotaro Hara 1
1 , Chiba Institute of Technology, Chiba Japan

Show Abstract

8:00 PM - TC04.05.18
Modelling the Deposition Process on the CdTe/CdS Interface

Miao Yu 1 , Steven Kenny 2
1 School of Mathematics and Statistics, Xidian University, Xi'an, Shaanxi, China, 2 Department of Materials, Loughborough University, Loughborough United Kingdom

Show Abstract

8:00 PM - TC04.05.20
Molecular Dynamics Study of Polycondensation at a Polyimide/Cu(100) Interface

Eleanor Coyle 1 , Katherine Sebeck 1 , John Kieffer 1
1 , Univ of Michigan, Ann Arbor, Michigan, United States

Show Abstract

8:00 PM - TC04.05.21
Ab Initio Band Structure of Ruthenium-Doped Gadolinium Orthotantalate

Jon Goldsby 1
1 , NASA, Cleveland, Ohio, United States

Show Abstract

2017-11-29   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
Graeme Henkelman, University of Texas
Hannes Jonsson, University of Iceland
Steven Kenny, Loughborough University

Symposium Support

Modelling and Simulation in Materials Science and Engineering | IOP Publishing
TC04.06: Accelerated MD
Session Chairs
Graeme Henkelman
Gideon Simpson
Wednesday AM, November 29, 2017
Hynes, Level 2, Room 202

8:15 AM - *TC04.06.01
Long-Timescale Simulation of Metallic Nanoparticles Using Parallel Trajectory Splicing

Danny Perez 1 , Rao Huang 2 , Arthur Voter 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 2 Department of Physics, Xiamen University, Xiamen China

Show Abstract

8:45 AM - TC04.06.03
Parallel Temperature Accelerated Dynamics for the Exascale—Speculation, Replication and Splicing

Richard Zamora 1 , Danny Perez 1 , Arthur Voter 1
1 Theoretical Division, T-1, Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract

9:00 AM - TC04.06.04
Long-Time Dynamics Simulations of Surface Segregation in Pd-Au Nanoparticles

Xinyu Li 1 , Zhiyao Duan 1 , Graeme Henkelman 1
1 Chemistry, University of Texas at Austin, Austin, Texas, United States

Show Abstract

9:15 AM - TC04.06.05
Accelerated Simulations of Long-Term Relaxation in Glasses

Mathieu Bauchy 1
1 , University of California, Los Angeles, Los Angeles, California, United States

Show Abstract

9:30 AM -
BREAK

10:00 AM - *TC04.06.06
Towards Multiscale Modeling of Thin-Film Growth Processes

Shree Ram Acharya 1 , Talat Rahman 1 2 3
1 , University of Central Florida, Manhattan, Kansas, United States, 2 Applied Physics, Aalto University, Helsinki Finland, 3 , Donostia International Physics Center, San Sebastian Spain

Show Abstract

10:30 AM - TC04.06.07
Multiscale QM/MM Modelling of Rare Events in Materials Chemomechanics

James Kermode 1
1 , University of Warwick, Coventry United Kingdom

Show Abstract

10:45 AM - TC04.06.08
Cataloging Isomers of Nanopores in Graphene through Multiscale Atomistic Simulations

Ananth Govind Rajan 1 , Daniel Blankschtein 1 , Michael Strano 1
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Show Abstract

11:00 AM - TC04.06.09
Finding Minimum Energy Pathways Using Distortion Symmetries—Applications to Ferroelectric Switching

Jason Munro 2 , Haricharan Padmanabhan 2 , Vincent Liu 2 , Long-Qing Chen 2 , Brian VanLeewen 2 , Venkatraman Gopalan 2 , Hirofumi Akamatsu 1 , Ismaila Dabo 2
2 Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania, United States, 1 Institute for Materials Chemistry and Engineering, Kyushu University, Fukuoka Japan

Show Abstract

11:15 AM - TC04.06.10
Method for Modeling Spin, Orbital and Charge Ordering and Application to Jahn-Teller Distortions in Layered Battery Materials

Maxwell Radin 1 , John Thomas 1 , Anton Van der Ven 1
1 , University of California, Santa Barbara, Ann Arbor, Michigan, United States

Show Abstract

11:30 AM - TC04.06.11
Accelerated Green's Function Molecular Dynamics for Materials Science Simulations

Fabio Andrijauskas 1 , Vitor Coluci 1
1 School of Technology, UNICAMP, Limeira Brazil

Show Abstract

11:45 AM - TC04.06.12
Development of a Simple Molecular Reactive Force Field (SMRFF) Applied to the Nucleation of Hybrid Organic-Inorganic Perovskites in Solution

Henry Herbol 1 , James Stevenson 1 , Paulette Clancy 1
1 , Cornell University, Ithaca, New York, United States

Show Abstract

TC04.07/ES08.09: Joint Session: Advanced Nuclear Modeling
Session Chairs
Enrique Martinez
Wednesday PM, November 29, 2017
Hynes, Level 2, Room 206

1:30 PM - *TC04.07.01/ES08.09.01
Highlights of Advanced Nuclear Fuel Research within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program

Christopher Stanek 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract

2:00 PM - TC04.07.02/ES08.09.02
Temperature Accelerated Rate Matrix Construction in the ParSplice Framework

Thomas Swinburne 1 , Danny Perez 1
1 , T-1 Group, Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract

2:15 PM - TC04.07.03/ES08.09.03
Understanding the Amorphization Resistance of Complex Oxides via Machine Learning

Ghanshyam Pilania 1 , Karl Whittle 2 , Chao Jiang 3 , Robin Grimes 4 , Christopher Stanek 1 , Kurt Sickafus 5 , Blas Uberuaga 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 2 , University of Liverpool, Liverpool United Kingdom, 3 , Idaho National Laboratory, Idaho Falls, Idaho, United States, 4 , Imperial College London, London United Kingdom, 5 , University of Tennessee, Knoxville, Knoxville, Tennessee, United States

Show Abstract

2:30 PM -
BREAK

3:30 PM - *TC04.07.04/ES08.09.04
Increasing the Power of Accelerated Molecular Dynamics Methods and Plans to Exploit the Coming Exascale

Arthur Voter 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract

4:00 PM - TC04.07.05/ES08.09.05
Modeling Point Defects in Alloys with DFT, Cluster Expansions and KMC

Normand Modine 1 , Alan Wright 1 , Stephen Lee 1 , Stephen Foiles 1 , Corbett Battaile 1 , John Thomas 2 , Anton Van der Ven 2
1 , Sandia National Laboratories, Albuquerque, New Mexico, United States, 2 Materials Department, University of California, Santa Barbara, California, United States

Show Abstract

4:15 PM - TC04.07.06/ES08.09.06
Electronic Stopping Power in a Non-Uniform Electron Gas

Magdalena Caro 1 , Artur Tamm 2 , Alfredo Correa 2 , Alfredo Caro 3
1 , Department of Mechanical Engineering, Virginia Polytechnic Institute and State University, Falls Church, Virginia, United States, 2 , Lawrence Livermore National Laboratory, Livermore, California, United States, 3 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract

4:30 PM - TC04.07.07/ES08.09.07
Modeling Radiation Damage Using SRIM, MD and AKMC

Steven Kenny 1 , Mark Wootton 1
1 , Loughborough University, Loughborough United Kingdom

Show Abstract

4:45 PM - TC04.07.08/ES08.09.08
Accelerated Quantum Molecular Dynamics

Enrique Martinez 1 , Christian Negre 1 , Danny Perez 1 , Marc Cawkwell 1 , Arthur Voter 1 , Anders Niklasson 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract

2017-11-30   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
Graeme Henkelman, University of Texas
Hannes Jonsson, University of Iceland
Steven Kenny, Loughborough University

Symposium Support

Modelling and Simulation in Materials Science and Engineering | IOP Publishing
TC04.08: Monte Carlo
Session Chairs
Tapio Ala-Nissila
Enrique Martinez
Thursday AM, November 30, 2017
Hynes, Level 2, Room 202

8:00 AM - *TC04.08.01
Adaptive Kinetic Monte Carlo Methods for Thin-Film Growth

Adam Lloyd 1 , Steven Kenny 1 , Roger Smith 1
1 , Loughborough University, Loughborough United Kingdom

Show Abstract

8:30 AM - *TC04.08.02
The Kinetic Activation-Relaxation Technique—An Off-Lattice Kinetic Monte Carlo Algorithm with On-the-Fly Catalog Building for Complex Materials

Normand Mousseau 1
1 Department of Physics, Université de Montréal, Montreal, Quebec, Canada

Show Abstract

9:00 AM - TC04.08.03
Predicting the Morphology of Silver Nanoparticles from Integrated Approach of First-Principles Calculations and Monte Carlo Simulation

Hosna Sultana 1 , Eunseok Lee 2
1 Optical Science and Engineering, University of Alabama, Huntsville, Huntsville, Alabama, United States, 2 Mechanical and Aerospace Engineering, University of Alabama, Huntsville, Huntsville, Alabama, United States

Show Abstract

9:15 AM - TC04.08.04
GPU-Accelerated Kinetic Lattice Monte-Carlo for Experimental-Scale Studies

Jeffrey Kelling 1 , Karl-Heinz Heinig 1 , Martin Weigel 3 , Gemming Sibylle 1 2
1 , Helmholtz-Zentrum Dresden-Rossendorf, Dresden Germany, 3 Applied Mathematics Research Centre, Coventry University, Coventry United Kingdom, 2 Institute of Physics, TU Chemnitz, Chemnitz Germany

Show Abstract

9:30 AM - TC04.08.05
Quantitative Calculation of Reaction Rates of Two Classes of Chemical Reactions by Infrequent Metadynamics Simulations

Luiz Fernando Lopes Oliveira 1 , Christopher Fu 1 , Jim Pfaendtner 1
1 , University of Washington, Seattle, Washington, United States

Show Abstract

9:45 AM -
BREAK

10:15 AM - *TC04.08.06
Temperature Programmed Molecular Dynamics—Theory and Applications

Abhijit Chatterjee 1
1 Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai, Maharashtra, India

Show Abstract

10:45 AM - *TC04.08.07
A Rejection Scheme for off Lattice Kinetic Monte Carlo

Tim Schulze 1 , Hamza Ruzayqat 1
1 , University of Tennessee, Knoxville, Tennessee, United States

Show Abstract

11:15 AM - TC04.08.08
Chemically Transferable Kinetic Monte Carlo Models with Thousands of Reactions Learned from Molecular Dynamics Simulation of Hydrocarbon Chemistry

Enze Chen 1 , Qian Yang 1 , Carlos Sing-Long 2 , Evan Reed 1
1 , Stanford University, Stanford, California, United States, 2 , Pontificia Universidad Católica de Chile, Santiago Chile

Show Abstract

11:30 AM - TC04.08.09
Time Extrapolation of Molecular Dynamics Simulations via Statistically Learned Kinetic Monte Carlo Models

Qian Yang 1 , Carlos Sing-Long 2 , Evan Reed 1
1 , Stanford University, Stanford, California, United States, 2 , Pontificia Universidad Catolica de Chile, Santiago Chile

Show Abstract

11:45 AM - TC04.08.10
Phase Field Crystal Modeling Using Transformation Matrices—An Application to Lithium Battery Electrodes

Ananya Renuka Balakrishna 1 , W Craig Carter 1
1 , Massachusetts Institute of Technology, Boston, Massachusetts, United States

Show Abstract

TC04.09: Machine Learning
Session Chairs
Richard Zamora
Thursday PM, November 30, 2017
Hynes, Level 2, Room 202

1:30 PM - TC04.09.01
A Machine Learning Approach to Predict the Energy Levels of a Material from Its Atomic Structure

Javad Hashemi 1 , Alireza Khorshidi 1
1 , Brown University, Providence, Rhode Island, United States

Show Abstract

1:45 PM - TC04.09.02
A Hybrid Quantum-Mechanics/Machine-Learning Scheme for Large-Scale Atomistic Simulations

Yin-Jia Zhang 1 , Alireza Khorshidi 1 , Georg Kastlunger 1 , Andrew Peterson 1
1 , Brown University, Providence, Rhode Island, United States

Show Abstract

2:00 PM - TC04.09.03
Graph Representation of Periodic Systems for Accurate and Explainable Prediction of Material Properties via Machine Learning

Tian Xie 1 , Jeffrey Grossman 1
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Show Abstract

2:15 PM - TC04.09.04
Machine Learning Configurational Energy of Multicomponent Solid-Solutions—Ab Initio Calculation of Material Properties and Parameters

Mahesh Chandran 1 , S. C. Lee 1 , JaeHyuk Shim 2
1 , Indo-Korea Science and Technology Centre (IKST), Bangalore India, 2 High Temperature Energy Materials Research Centre, Korea Institute of Science and Technology, Seoul Korea (the Republic of)

Show Abstract

2:30 PM - TC04.09.05
Determination of Force-Matched Machine Learning Potentials with Explicit Three-Body Interactions

Nir Goldman 1 , Rebecca Lindsey 1 , Larry Fried 1
1 , Lawrence Livermore National Laboratory, Livermore, California, United States

Show Abstract

2:45 PM -
BREAK

3:00 PM - TC04.09.06
A Universal Strategy for the Creation of Machine Learning Based Atomistic Force Fields

Rohit Batra 1 , Huan Tran 1 , James Chapman 1 , Sridevi Krishnan 1 , Lihua Chen 1 , Rampi Ramprasad 1
1 , University of Connecticut, Storrs, Connecticut, United States

Show Abstract

TC04.10: Beyond Atomistic Methods
Session Chairs
Thomas Swinburne
Thursday PM, November 30, 2017
Hynes, Level 2, Room 202

3:15 PM - *TC04.10.01
Step Instabilities in Fe/Cu(100) Growth

Jacques Amar 1 , Yunsic Shim 1
1 , Univ of Toledo, Toledo, Ohio, United States

Show Abstract

3:45 PM - *TC04.10.02
Kinetics of Fivefold-Twinned Nanowire Growth in Colloidal Syntheses

Kristen Fichthorn 1 , Xin Qi 1
1 , Pennsylvania State University, University Park, Pennsylvania, United States

Show Abstract

4:15 PM - TC04.10.03
Incorporating Hydrogen-Diffusion and Dislocation-Hydrogen Interactions into Large Scale Discrete Dislocation Dynamics Simulations of Metals

Yejun Gu 1 , Jaafar El-Awady 1
1 , Johns Hopkins University, Baltimore, Maryland, United States

Show Abstract

4:30 PM - *TC04.10.04
Cross-Scale Simulations of Crystal Plasticity

Luis Zepeda Ruiz 1 , Alexander Stukowski 2 , Tomas Oppelstrup 1 , Vasily Bulatov 1
1 , Lawrence Livermore National Laboratory, Livermore, California, United States, 2 , Technische Universität Darmstadt, Darmstadt Germany

Show Abstract