Journal Article

FZJ-2021-00814

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Parallel hybrid Monte Carlo / Molecular Statics for Simulation of Solute Segregation in Solids

Ganesan, H. ; Longsworth, M. ; Sutmann, G. (Corresponding author)FZJ*

2021
IOP Publ.87703 Bristol

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Please use a persistent id in citations: http://hdl.handle.net/2128/27062  doi:10.1088/1742-6596/1740/1/012001

Abstract: A parallel hybrid Monte Carlo/molecular statics method is presented for studying segregation of interstitial atoms in the solid state. The method is based on the efficient use of virtual atoms as placeholders to find energetically favorable sites for interstitials in a distorted environment. MC trial moves perform an exchange between a randomly chosen virtual atom with a carbon atom followed by a short energy minimization via MS to relax the lattice distortion. The proposed hybrid method is capable of modeling solute segregation in deformed crystalline metallic materials with a moderate MC efficiency. To improve sampling efficiency, the scheme is extended towards a biased MC approach, which takes into account the history of successful trial moves in the system. Parallelization of the hybrid MC/MS method is achieved by a Manager-Worker model which applies a speculative execution of trial moves, which are asynchronously executed on the cores. The technique is applied to an Fe-C system including a dislocation as a symmetry breaking perturbation in the system.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)
2. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)

Appears in the scientific report 2021

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Database coverage:
; ; ; SCOPUS

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