3 papers
physics.comp-ph2024
ParSplice: strong exa-scaling of molecular dynamics
Thomas D Swinburne
ParSplice D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, Long-Time Dynamics through Parallel Trajectory Splicing, Journal of Chemical Theory and Computation, 201…
cond-mat.mtrl-sci2021
Synergistic coupling in ab initio-machine learning simulations of dislocations
Petr Grigorev, Alexandra M. Goryaeva, Mihai-Cosmin Marinica +2
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing me…
cond-mat.mtrl-sci2014
Thermally-activated Non-Schmid Glide of Screw Dislocations in W using Atomistically-informed Kinetic Monte Carlo Simulations
Alexander Stukowski, David Cereceda, Thomas D. Swinburne +1
Thermally-activated $\small{\nicefrac{1}{2}}<111>$ screw dislocation motion is the controlling plastic mechanism at low temperatures in body-centered cubic (bcc) crystals. Motion p…