| 金属Fe高指数面表面能的分子动力学模拟 |
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| 引用本文： | 贾瑜,王晓春,姚乾凯,王飞,马健新,胡行. 金属Fe高指数面表面能的分子动力学模拟[J]. 郑州大学学报(理学版), 2004, 36(2): 34-38,49 |
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| 作者姓名： | 贾瑜 王晓春 姚乾凯 王飞 马健新 胡行 |
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| 作者单位： | 1. 郑州大学物理工程学院,河南省材料物理重点实验室,郑州,450052;河南省基础及应用科学研究所,郑州,450052
2. 郑州大学物理工程学院,河南省材料物理重点实验室,郑州,450052 |
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| 基金项目： | 河南省自然科学基金，河南省高校青年骨干教师资助项目 |
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| 摘 要： | 利用基于嵌入原子型原子间相互作用势(EAM)的分子动力学理论,计算了金属Fe位于两个晶带上([001]晶带和[-110]晶带)一系列高密勒指数面的表面能.基于表面结构单元模型的经验公式,提出了一个更普遍的经验公式,可以根据几个低密勒指数面的表面能计算出高密勒指数面的表面能和表面结构特征.计算结果表明:最密排面的表面能最低,最密排面(110)面和次密排面的(100)、(112)面的表面能分别是表面能值随晶向角度θ变化曲线上的极小值.分子动力学理论模拟结果、公式计算结果和其他理论结果三者符合得较好.
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| 关 键 词： | 高密勒指数面 表面能 分子动力学 模拟 |
| 文章编号： | 1671-6841(2004)02-0034-05 |
MD Simulation on Surface Energy of High-index Surfaces in Fe |
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| JiaYu.,Wang Xiaochun,Yao Qiankai.,WangFei,Ma Jianxin,Hu Xing. MD Simulation on Surface Energy of High-index Surfaces in Fe[J]. Journal of Zhengzhou University(Natrual Science Edition), 2004, 36(2): 34-38,49 |
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| Authors: | JiaYu. Wang Xiaochun Yao Qiankai. WangFei Ma Jianxin Hu Xing |
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| Affiliation: | JiaYu1.2,Wang Xiaochun1,Yao Qiankai1.2,WangFei1,Ma Jianxin1,Hu Xing1 |
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| Abstract: | The molecular dynamics(MD) simulation based on interatomic potentials of the embedded atom (EAM) type is used to calculate the high-index surface energy of the surfaces containing the [001] axis or [ - 110] axis in Fe- An empirical formula is generalized. It is based on structural unit model for high-index surfaces. Some new formulas are presented here, especially a more general formula. These new formulas can be used to give an estimation of the energy and structural features of the high-index surfaces. The results show that the theoretical simulation results and the empirical formula calculation results consist well with the other theory results. The closest surfaces have the lowest surface energy. The surface energy of the closest (110) surface and the next closest (100), (112) surfaces are the extremum on the curve of surface energy versus orientation angle. |
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| Keywords: | high-index surface surface energy molecular dynamics simulation |
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