A parallel discrete dislocation dynamics/kinetic Monte Carlo method to study non-conservative plastic processes

McElfresh, Cameron; Bertin, Nicolas; Aubry, Sylvie; Marian, Jaime

doi:10.1016/j.commatsci.2022.111332

A parallel discrete dislocation dynamics/kinetic Monte Carlo method to study non-conservative plastic processes

Journal Article · Tue Mar 29 00:00:00 EDT 2022 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2022.111332· OSTI ID:1871385

McElfresh, Cameron ^[1]; ^[2]; Aubry, Sylvie ^[2]; ^[1]

Univ. of California, Los Angeles, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Non-conservative processes play a fundamental role in plasticity and are behind important macroscopic phenomena such as creep, dynamic strain aging, loop raft formation, etc. In the most general case, vacancy-induced dislocation climb is the operating unit mechanism. While dislocation/vacancy interactions have been modeled in the literature using a variety of methods, the approaches developed rely on continuum descriptions of both the vacancy population and its fluxes. However, there are numerous situations in physics where point defect populations display heterogeneous concentrations and/or non-smooth kinetics. Here, a kinetic Monte Carlo (kMC) approach for modeling vacancy transport in response to arbitrary stress fields is used. Vacancies are treated as point particles and are coupled to the dislocation substructure representing a deformed material via an advection term defined by the local stress gradients. The stress fields and the dislocation substructure are evolved using a discrete dislocation dynamics (DDD) module. To extend the coupled model to the treatment of large systems, we have implemented it in the massively-parallel DDD code ParaDiS. To avoid numerical incompatibilities associated with merging deterministic (DDD) and stochastic (kMC) integration algorithms, we cast the entire elasto-plastic-diffusive problem within a single stochastic framework, taking advantage of a parallel kMC algorithm to evolve the system as a single event-driven process. The large-scale implementation enables the study of the evolution of a variety of dislocation-defect scenarios governed by non-conservative transport kinetics. After carrying out an exhaustive numerical and computational analysis of our parallel algorithm, we show results that emphasize situations where inhomogeneous vacancy dynamics are of relevance, and compare discrete kinetics to continuum solutions for several cases.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: AC52-07NA27344; SC0019157

OSTI ID:: 1871385

Report Number(s):: LLNL-JRNL-829980; 1046202

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 209; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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A parallel discrete dislocation dynamics/kinetic Monte Carlo method to study non-conservative plastic processes

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