| Investigation of multicomponent chemical short-range order in NiZr2 |
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| 引用本文： | 侯怀宇,陈国良,陈光. Investigation of multicomponent chemical short-range order in NiZr2[J]. 中国物理, 2005, 14(4): 802-807 |
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| 作者姓名： | 侯怀宇 陈国良 陈光 |
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| 作者单位： | Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China;State Key Laboratory for Advanced Metals and Materials,Beijing University of Science and Technology, Beijing,100083, China;Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China |
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| 摘 要： | The local atomic configuration of multicomponent chemical short-range order (MCSRO) in NiZr2 has been investigated by means of molecular dynamics simulation (MD) in a wide temperature range. The potential functions for the system based on the embedded atom method are constructed and the parameters are obtained by fitting the structure and properties of NiZr2 crystal. The static structures such as pair distribution functions and the distribution of coordination number have been calculated. The local atomic configurations of the MCSI~Os in the melt were demonstrated as distorted coordination polyhedron of the compound structure and/or the structure similar to cubooctahedron analogues. It is indicated by the results of MD simulation that above the melting point the atomic packing of long-range order disappears, but the chemical interaction of coordinated atoms still exists, which leads to the formation of various MCSROs with atomic configurations similar to the stable or metastable unit cell of NiZr2 compound. When the system is just melted, many icosahedral polyhedron configurations appear, which decrease as the over-heating temperature increases.
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| 关 键 词： | 局部原子排列 多成分化学近程顺序 二锆化镍 分子结构 |
| 收稿时间： | 2004-05-28 |
Investigation of multicomponent chemical short-range order in NiZr2 |
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| Hou Huai-Yu,Chen Guo-Liang and Chen Guang. Investigation of multicomponent chemical short-range order in NiZr2[J]. Chinese Physics, 2005, 14(4): 802-807 |
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| Authors: | Hou Huai-Yu Chen Guo-Liang Chen Guang |
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| Affiliation: | Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China; State Key Laboratory for Advanced Metals and Materials,Beijing University of Science and Technology, Beijing,100083, China |
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| Abstract: | The local atomic configuration of multicomponent chemical short-range order (MCSRO) in NiZr2 has been investigated by means of molecular dynamics simulation (MD) in a wide temperature range. The potential functions for the system based on the embedded atom method are constructed and the parameters are obtained by fitting the structure and properties of NiZr2 crystal. The static structures such as pair distribution functions and the distribution of coordination number have been calculated. The local atomic configurations of the MCSROs in the melt were demonstrated as distorted coordination polyhedron of the compound structure and/or the structure similar to cubooctahedron analogues. It is indicated by the results of MD simulation that above the melting point the atomic packing of long-range order disappears, but the chemical interaction of coordinated atoms still exists, which leads to the formation of various MCSROs with atomic configurations similar to the stable or metastable unit cell of NiZr2 compound. When the system is just melted, many icosahedral polyhedron configurations appear, which decrease as the over-heating temperature increases. |
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| Keywords: | molecular dynamic simulation structure chemical short-range order melt |
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