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

Joint 5th International Conference on Advances in Solidification Processes;5th International Symposium on Cutting Edge of Computer Simulation of Solidification, Casting and Refining

土木建筑工程;计算机科学

Ueno, Kensho^1 ; Shibuta, Yasushi^1

Department of Materials Engineering, University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo

113-8656, Japan^1

关键词: EAM potential;    FeCr alloys;    Grand canonical Monte carlo;    Grand canonical Monte Carlo simulation;    Interatomic potential;    Liquidus;    Partial phase diagram;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/529/1/012037/pdf
DOI  :  10.1088/1757-899X/529/1/012037

来源: IOP

【 摘 要 】

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.