会议论文详细信息
Joint 5th International Conference on Advances in Solidification Processes;5th International Symposium on Cutting Edge of Computer Simulation of Solidification, Casting and Refining | |
Semi-grand canonical Monte Carlo simulation for derivation of thermodynamic properties of binary alloy | |
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.
【 预 览 】
Files | Size | Format | View |
---|---|---|---|
Semi-grand canonical Monte Carlo simulation for derivation of thermodynamic properties of binary alloy | 1023KB | download |