| Ni中空位的计算机模拟 |
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| 引用本文： | 高飞 赖文生. Ni中空位的计算机模拟[J]. 兰州大学学报(自然科学版), 1993, 29(1): 54-59 |
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| 作者姓名： | 高飞 赖文生 |
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| 作者单位： | 兰州大学材料科学系 兰州730000(高飞，赖文生)，兰州大学材料科学系 兰州730000(王天民) |
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| 摘 要： |
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| 关 键 词： | 镍 激化能 计算机模拟 空位 |
Computer Simulation of Vacancies in Ni |
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| Gao Fei,Lai Wensheng,Wang Tianmin. Computer Simulation of Vacancies in Ni[J]. Journal of Lanzhou University(Natural Science), 1993, 29(1): 54-59 |
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| Authors: | Gao Fei Lai Wensheng Wang Tianmin |
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| Abstract: | In this paper,the molecular dynamics is used to simulate mono-vacancyand divacancy in Ni with the embedded atom method.Calculated formationenergy and migration energy of mono-vacancy are 1.68 eV and 1.14 eVrespectively,and binding energy and migration energy of divacancy are0.34 eV and 0.64 eV respectively.It is found that the nearest-neighboratoms of mono-vaeancy relax inwards by 0.324% of the distance betweennearest neighbor atoms,the second neighbor atoms relax 0.381% outwardsand the third neighbor atoms relex 0.036% inwards.Meanwhile,thedisplacement fields of the neighbor atoms of divacancy are analysed indetail.The results are found to be in excellent agreement with theexperimental measurements. |
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| Keywords: | Nickel activation energy computer simulation vacancy |
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