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cond-mat.mtrl-sci2024
Exploring parameter dependence of atomic minima with implicit differentiation
Ivan Maliyov, Petr Grigorev, Thomas D Swinburne
Interatomic potentials are essential to go beyond ab initio size limitations, but simulation results depend sensitively on potential parameters. Forward propagation of parameter va…
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…