Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session N02: From Statistical Physics to High Performance Materials II
11:30 AM–2:30 PM,
Wednesday, March 8, 2023
Room: Room 125
Sponsoring
Units:
GSNP DSOFT DPOLY
Chair: Ting Ge, University of South Carolina
Abstract: N02.00008 : Computational Approaches for Studying the Nucleation of Voids at the Nanoscale.
1:18 PM–1:30 PM
Presenter:
Vicente Munizaga
(Johns Hopkins University)
Authors:
Vicente Munizaga
(Johns Hopkins University)
Michael L. L Falk
(Johns Hopkins University)
The formation of voids is itself a nucleation process. Current models assume that voids nucleate from a uniform concentration of vacancies. However, in direct molecular dynamics simulations we have observed evidence that agglomerations of vacancies may constitute a meta-stable intermediate state not considered in existing models for the nucleation of voids.
Nucleation is a “rare event,” making extracting kinetic information from simulations challenging. By means of Replica Exchange Transition Interface Sampling (RETIS) we quantify the void nucleation process by sampling independent phase-space paths. Using this data, we aim to construct non-classical void nucleation theories suitable for far-from-equilibrium metals processing.
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