Open AccessSemi-grand canonical Monte Carlo simulation for derivation of thermodynamic properties of binary alloy
Author(s) -
Kensho Ueno,
Yasushi Shibuta
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/529/1/012037
Subject(s) - liquidus , solidus , monte carlo method , statistical physics , binary number , phase diagram , thermodynamics , binary alloy , canonical ensemble , alloy , grand canonical ensemble , physics , phase (matter) , materials science , mathematics , metallurgy , quantum mechanics , statistics , arithmetic
Semi-grand canonical Monte Carlo (SGCMC) simulations are performed to derive thermodynamic properties of binary alloy from atomistic-based simulations. Particularly, solidus and liquidus compositions are directly derived for Fe-Cr alloy described by two different EAM potentials. Although the SGCMC simulation can derive relationship between the free energy and composition at any temperature straightforwardly, partial phase diagram obtained from SGCMC simulations strongly depends on the choice of interatomic potential.