| Pt-Rh二元合金系表面偏聚的分析型EAM模型计算 |
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| 引用本文： | 邓辉球,胡望宇,舒小林,赵立华,张邦维. Pt-Rh二元合金系表面偏聚的分析型EAM模型计算[J]. 金属学报, 2001, 37(5): 467-471 |
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| 作者姓名： | 邓辉球 胡望宇 舒小林 赵立华 张邦维 |
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| 作者单位： | 湖南大学材料科学与工程学院,长沙,410082;湖南大学材料科学与工程学院,长沙,410082;湖南大学材料科学与工程学院,长沙,410082;湖南大学材料科学与工程学院,长沙,410082;湖南大学材料科学与工程学院,长沙,410082 |
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| 基金项目： | 国家自然科学基金19874018,教育部跨世纪优秀人才计划基金,教育部骨干教师资助计划资助项目 |
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| 摘 要： | 应用分析型EAM多体势和Monte Carlo模拟方法研究了Pt-Rh合金系的表面偏聚情况．模拟结果显示,不同Pt含量的合金以及不同的表面,最外层都富集Pt原子,次外层富集Rh原子,剖面成分呈振荡分布．(111)面和(100)面的成分偏聚量差别较大：(111)面的Pt原子偏聚量较(100)面小得多,且前者只有最表面3层原子发生偏聚,而后者的成分偏聚影响表面至少10层．模拟结果与已有理论和实验结果符合得很好．
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| 关 键 词： | 表面偏聚 EAM模型 Monte Carlo模拟 Pt-Rh合金 |
| 文章编号： | 0412-1961(2001)05-0467-05 |
| 修稿时间： | 2000-09-12 |
MONTE CARLO SIMULATION OF SURFACE SEGREGATION IN Pt-Rh ALLOYS WITH AN ANALYTIC EAM MODEL |
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| DENG Huiqiu,HU Wangyu,SHU Xiaolin,ZHAO Lihua,ZHANG Bangwei College of Materials Science and Engineering,Hunan University,Changsha. MONTE CARLO SIMULATION OF SURFACE SEGREGATION IN Pt-Rh ALLOYS WITH AN ANALYTIC EAM MODEL[J]. Acta Metallurgica Sinica, 2001, 37(5): 467-471 |
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| Authors: | DENG Huiqiu HU Wangyu SHU Xiaolin ZHAO Lihua ZHANG Bangwei College of Materials Science Engineering Hunan University Changsha |
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| Affiliation: | DENG Huiqiu,HU Wangyu,SHU Xiaolin,ZHAO Lihua,ZHANG Bangwei College of Materials Science and Engineering,Hunan University,Changsha 410082 |
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| Abstract: | The (111) and (100) surface segregations of Pt-Rh binary alloys are studied by Monte Carlo simulation technology with a modified analytical EAM potential. The simulation results show that the two top-surfaces are enriched with Pt atoms, the sub-surfaces enriched with Rh, so appears an oscillation-like distribution concentration. The detailed oscillatory behaviors of the composition depth profiles of the (111) and (100) surfaces are quite different. The amount of segregation of Pt in the (111) surface is significantly less than that in the (100) surface. The oscillation distribution occurs in more than ten surface layers for (100), while only three surface layers for (111). The simulation results are in good agreement with other theoretical and experimental results. |
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| Keywords: | surface segregation EAM model Monte Carlo simulation Pt-Rh alloy |
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