摘要
详细介绍了二元合金表面偏析的MonteCarlo模拟方法,并应用改进的分析型嵌入原子模型结合MonteCarlo方法模拟研究了Pd Au合金表面成分及其剖面成分分布,发现Au在表面偏析,并同已有实验结果进行了比较.
The Monte Carlo method, which can be used to simulate the surface segregation of binary alloys, is discussed. Using our analytic modified EAM potentials, the surface concentrations and concentration depth profiles of Pd\|Au binary alloys are studied with Monte Carlo simulation based on the Grand Canonical Ensemble Statistical Rule. Simulation results show that the topmost surface is enriched with Au, and a damped oscillation of Au concentration is found in the whole composition range. The results are in agreement with the available experiment data and other theoretical values.
出处
《计算物理》
CSCD
北大核心
2003年第2期137-141,共5页
Chinese Journal of Computational Physics
基金
教育部跨世纪优秀人才培养计划
教育部骨干教师计划资助项目
