| 金属钛嵌入式原子势的计算及验证 |
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| 引用本文： | 张强,刘小敏. 金属钛嵌入式原子势的计算及验证[J]. 材料开发与应用, 2013, 28(3): 31-35 |
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| 作者姓名： | 张强 刘小敏 |
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| 作者单位： | 1. 南车四方车辆有限公司,山东青岛,266331
2. 中国农业大学,北京,100193 |
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| 摘 要： | 本文利用分析型的原子间作用势形式得到了金属钛的嵌入式原子势(EAM),通过计算金属钛的熔点、空位形成能验证金属钛嵌入式原子势的准确性。计算得到的金属钛的熔点为1 920 K,空位形成能为1.469 eV。与实验值1 941 K、1.500 eV存在着21 K、0.031 eV的差距,模型中原子数量较少可能是造成数据偏差的主要原因。
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| 关 键 词： | 嵌入式原子势 分子动力学 Ti |
The Calculation and Verification of Embedded Atom Potential on Titanium |
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| ZHANG Qiang,LIU Xiao-min. The Calculation and Verification of Embedded Atom Potential on Titanium[J]. Development and Application of Materials, 2013, 28(3): 31-35 |
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| Authors: | ZHANG Qiang LIU Xiao-min |
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| Affiliation: | 1.CSR Corporation Limited of SiFang CO.LTD,Qingdao 266331,China; 2.China Agricultural University,Beijing 100193,China) |
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| Abstract: | By use of the interaction potential form between atoms of analysis type,this assay obtained the embedded atomic potential(EAM) of titanium.Then the accuracy of embedded atomic potential(EAM) of titanium was verified by calculating the melting point of titanium and vacancy formation energy.The results displayed that the melting point was 1 920 K and the vacancy formation energy was 1.50 eV for titanium.Compared with the experimental value,it could be conclude that there was a high accuracy of the established embedded atomic potential and it could be applied in plastic deformation simulation. |
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| Keywords: | embedded atom potential molecular dynamics titanium |
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