Efficient determination of solid-state phase equilibrium with the Mutli-Cell Monte Carlo method

• Published in: arXiv.org
• Main Authors: Antillon, Edwin, Ghazisaeidi, Maryam
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 29.04.2020
• Subjects: Algorithms; Computer simulation; Crystal defects; Crystal structure; Crystallinity; Miscibility; Monte Carlo simulation; Physics - Computational Physics; Physics - Materials Science; Point defects; Predictor-corrector methods; Quaternary alloys; Solid phases; Solid state

Building on our previously introduced Multi-cell Monte Carlo (MC)^2 method for modeling phase coexistence, this paper provides important improvements for efficient determination of phase equilibria in solids. The (MC)^2 method uses multiple cells, representing possible phases. Mass transfer between...