Elastodiffusion and cluster mobilities using kinetic Monte Carlo simulations: fast first-passage algorithms for reversible diffusion processes - Archive ouverte HAL Access content directly
Journal Articles Physical Review Materials Year : 2019

Elastodiffusion and cluster mobilities using kinetic Monte Carlo simulations: fast first-passage algorithms for reversible diffusion processes

(1) , (1) , (2) , (1) , (1)
1
2

Abstract

The microstructural evolution of metals and alloys is governed by the diffusion of defects over complex energy landscapes. Whenever metastability occurs in atomistic simulations, well-separated time scales emerge making it necessary to implement event-based kinetic models at larger scales. The crucial task then involves characterizing the important events contributing to mass transport. We herein describe fast first-passage algorithms based on the theory of absorbing Markov chains assuming that defects undergo reversible diffusion. We show that the absorbing transition rate matrix can be transformed into a symmetric definite-positive matrix enabling us to implement direct and iterative sparse solvers. The efficiency of the approach is demonstrated with direct computations of elastodiffusion properties around a cavity in Aluminum and Monte Carlo computations of cluster diffusivity in low alloyed Manganese steels.
Fichier principal
Vignette du fichier
article.pdf (3.2 Mo) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

cea-02443620 , version 1 (17-01-2020)

Identifiers

Cite

Manuel Athenes, Savneet Kaur, Gilles Adjanor, Thomas Vanacker, Thomas Jourdan. Elastodiffusion and cluster mobilities using kinetic Monte Carlo simulations: fast first-passage algorithms for reversible diffusion processes. Physical Review Materials, 2019, 3 (10), pp.103802. ⟨10.1103/PhysRevMaterials.3.103802⟩. ⟨cea-02443620⟩
51 View
253 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More