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

被引：6

作者：

Ueno, Kensho ^{[1
]}

Shibuta, Yasushi ^{[1
]}

机构：

[1] Univ Tokyo, Dept Mat Engn, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1138656, Japan

来源：

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) | 2019年 / 529卷

关键词：

MOLECULAR-DYNAMICS; ADSORPTION;

D O I：

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

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页数：6

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