A combined kinetic Monte Carlo and phase field approach to model thermally activated dislocation motion

Peng, Xiaoyao; Mathew, Nithin; Beyerlein, Irene J.; Martinez, Enrique; Hunter, Abigail

doi:10.1016/j.commatsci.2023.112490

Title: A combined kinetic Monte Carlo and phase field approach to model thermally activated dislocation motion

Journal Article · 18 September 2023 · Computational Materials Science

DOI: https://doi.org/10.1016/j.commatsci.2023.112490 · OSTI ID:2007366

^[1]; Mathew, Nithin ^[1];

^[2];

^[3]; Hunter, Abigail ^[1]

Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
University of California, Santa Barbara, CA (United States)
Clemson University, SC (United States)

In this work, a kinetic Monte Carlo (KMC) scheme is integrated into a phase field dislocation dynamics (PFDD) model to account for thermal activation. While the implementation is general and could be applied to many different thermally activated processes, we apply the model to simulate a dislocation transmitting through an interface. Two cases are analyzed: a dislocation transmitting through a strong interface, and a dislocation transmitting through a more realistic grain boundary in tungsten. In conclusion, results and trends for both cases are discussed in detail, and ultimately show that the combined KMC-PFDD algorithm is effective in capturing thermally activated dislocation processes.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program; National Science Foundation (NSF); US Department of the Navy, Office of Naval Research (ONR)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2007366

Report Number(s):: LA-UR--23-21423

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 230; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
Dislocations
Phase field model
Thermal activation
grain boundary transmission
kinetic monte carlo
phase field dislocation dynamics

Title: A combined kinetic Monte Carlo and phase field approach to model thermally activated dislocation motion

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