Semi-grand canonical Monte Carlo simulation for derivation of thermodynamic properties of binary alloy

K Ueno and Y Shibuta, JOINT 5TH INTERNATIONAL CONFERENCE ON ADVANCES IN SOLIDIFICATION PROCESSES (ICASP-5) & 5TH INTERNATIONAL SYMPOSIUM ON CUTTING EDGE OF COMPUTER SIMULATION OF SOLIDIFICATION, CASTING AND REFINING (CSSCR-5), 529, 012037 (2019).

DOI: 10.1088/1757-899X/529/1/012037

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.

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