Bulletin of the American Physical Society
22nd Biennial Conference of the APS Topical Group on Shock Compression of Condensed Matter
Volume 67, Number 8
Monday–Friday, July 11–15, 2022; Anaheim, California
Session W03: Molecular Dynamics Simulations of Metals
4:00 PM–5:30 PM,
Thursday, July 14, 2022
Anaheim Marriott
Room: Platinum 1
Chair: Matthew Kroonblawd, Lawrence Livermore Natl Lab
Abstract: W03.00001 : Molecular Dynamics of High Pressure Tin Phases I: Strength and Deformation Evaluation of Empirical Potentials
4:00 PM–4:15 PM
Presenter:
J Matthew D Lane
(Sandia National Laboratories)
Authors:
J Matthew D Lane
(Sandia National Laboratories)
Mary Alice Cusentino
(Sandia National Laboratories)
Ben Nebgen
(Los Alamos Natl Lab)
Kipton M Barros
(Los Alamos Natl Lab)
John D Shimanek
(The Pennsylvania State University)
Alice Allen
(Los Alamos Natl Lab)
Aidan P Thompson
(Sandia National Laboratories)
Saryu J Fensin
(Los Alamos Natl Lab)
Here we will outline the challenges and opportunities in large-scale molecular simulation of multiphase strength and deformation. We will present a systematic evaluation of existing empirical interatomic potentials for tin in high-pressure gamma and delta phases, with an emphasis on strength and deformation properties. We make use of the new LAVA toolkit to perform automated comparisons. A second talk will extend the discussion to new machine-learned interatomic potentials.
Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA-0003525.
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