Molecular Dynamics of High Pressure Tin Phases I: Strength and Deformation Evaluation of Empirical Potentials

Atomistic modeling of materials under high pressure shock and ramp conditions can provide information on deformation mechanisms under these extreme conditions. Molecular dynamics modeling of tin under these conditions is of particular interest in order to study the effects of phase transformation on high strain rate plasticity.



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.