| 二元合金表面偏析的Monte Carlo方法模拟 |
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| 引用本文： | 邓辉球,胡望宇,舒小林.二元合金表面偏析的Monte Carlo方法模拟[J].计算物理,2003,20(2):137-141. |
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| 作者姓名： | 邓辉球 胡望宇 舒小林 |
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| 作者单位： | 湖南大学应用物理系, 湖南 长沙 410082 |
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| 基金项目： | 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 |
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| 摘 要： | 详细介绍了二元合金表面偏析的Monte Carlo模拟方法,并应用改进的分析型嵌入原子模型结合Monte Carlo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.
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| 关 键 词： | Monte Carlo模拟 表面偏析 Pd-Au合金 |
| 文章编号： | 1001-246X(2003)02-0137-05 |
| 收稿时间： | 2001-11-28 |
| 修稿时间： | 2001年11月28 |
Surface Segregation of Binary Alloys with Monte Carlo Simulation |
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| DENG Hui-qiu,HU Wang-yu,SHU Xiao-lin.Surface Segregation of Binary Alloys with Monte Carlo Simulation[J].Chinese Journal of Computational Physics,2003,20(2):137-141. |
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| Authors: | DENG Hui-qiu HU Wang-yu SHU Xiao-lin |
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| Institution: | Department of Applied Physics, Hunan University, Changsha 410082, China |
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| Abstract: | 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. |
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| Keywords: | Monte Carlo simulation surface segregation Pd\|Au alloy |
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