| 铜（001）扭转晶界能的原子级计算 |
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| 引用本文： | 张建民,魏秀梅,辛红,徐可为.铜（001）扭转晶界能的原子级计算[J].中国物理 B,2005,14(5):1015-1020. |
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| 作者姓名： | 张建民 魏秀梅 辛红 徐可为 |
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| 作者单位： | College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, Shaanxi, China;College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, Shaanxi, China;College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, Shaanxi, China;State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 50271038). |
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| 摘 要： | 采用改进分析型嵌入原子法（MAEAM）计算了铜（001）未松弛扭转晶界的晶界能。结果表明，除扭转角为（完整晶体）时的能量为零外，对应和扭转角为36.87°时的晶界能为最小，和实验结果一致；对于其它扭转角，包括很小的扭转角1.94°，晶界能几乎为一常数；均匀膨胀和垂直于晶界面的膨胀都会使晶界能明显降低，尤其是后者。
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| 关 键 词： | 晶界能 计算 MAEAM 膨胀 |
| 收稿时间： | 8/5/2004 12:00:00 AM |
Atomic-scale calculation of energies of Cu (001) twist boundaries |
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| Zhang Jian-Min,Wei Xiu-Mei,Xin Hong and Xu Ke-Wei.Atomic-scale calculation of energies of Cu (001) twist boundaries[J].Chinese Physics B,2005,14(5):1015-1020. |
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| Authors: | Zhang Jian-Min Wei Xiu-Mei Xin Hong and Xu Ke-Wei |
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| Institution: | College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, Shaanxi, China; State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China |
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| Abstract: | Unrelaxed energies for Cu (001) twist grain boundaries (GBs) have been calculated using Modified Analytical Embedded Atom Method (MAEAM). The results show that, except zero energy at (perfect crystal), a small cusp exists at the twist angle of 36.87° corresponding to , which agrees with experimental results. For other misorientations, the GB energies keep almost constant even for a twist angle as small as 1.94°. Homogeneous expansion and that perpendicular to the GB plane result in obvious decrease of energy, especially the latter. |
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| Keywords: | grain boundary energy calculation MAEAM expansion |
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