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| Si中30度部分位错弯结运动特性的分子模拟 | |
| 引用本文： | 王超营,孟庆元,李成祥,钟康游,杨志伏. Si中30度部分位错弯结运动特性的分子模拟[J]. 计算物理, 2008, 25(4): 488-492 |
| 作者姓名： | 王超营 孟庆元 李成祥 钟康游 杨志伏 |
| 作者单位： | 哈尔滨工业大学航天科学与力学系,黑龙江哈尔滨,150001;哈尔滨工业大学航天科学与力学系,黑龙江哈尔滨,150001;哈尔滨工业大学航天科学与力学系,黑龙江哈尔滨,150001;哈尔滨工业大学航天科学与力学系,黑龙江哈尔滨,150001;哈尔滨工业大学航天科学与力学系,黑龙江哈尔滨,150001 |
| 摘 要： | 首先使用分子动力学方法(MD)得出了左弯结(LK)和右弯结(RK)在不同温度和剪应力作用下的速度特性和运动过程.然后利用基于紧束缚势(TB)的nudged elastic band(NEB)方法计算LK和RK的迁移势垒.由计算结果得出,单个LK或RK的势垒很高,运动速度相对较慢;LK中的多弯结对结构和由RK分解产生的右弯结-重构缺陷(RC)能够加速位错运动;其中,RC能促进30°部分位错更快地迁移. |
| 关 键 词： | 30°部分位错 分子动力学 NEB 弯结 迁移势垒 |
| 收稿时间： | 2007-04-04 |
| 修稿时间： | 2007-07-22 |
Molecular Simulation on Migration of Kinks on a 30° Partial Dislocation in Silicon |
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| WANG Chaoying,MENG Qingyuan,LI Chengxiang,ZHONG Kangyou,YANG Zhifu. Molecular Simulation on Migration of Kinks on a 30° Partial Dislocation in Silicon[J]. Chinese Journal of Computational Physics, 2008, 25(4): 488-492 | |
| Authors: | WANG Chaoying MENG Qingyuan LI Chengxiang ZHONG Kangyou YANG Zhifu |
| Affiliation: | Department of Astronautical Science & Mechanics, Harbin Institute of Technology, Harbin 150001, China |
| Abstract: | Left kink (LK) and right kink (RK) migration and velocity at different temperatures and shear stresses are obtained with molecular dynamics (MD) method. By means of nudged elastic band method (NEB) based on tight binding (TB) potential, migration energies of LK and RK are calculated. It shows that due to high migration energy a single LK or RK moves slowly. Multiple kink pair structure of LK and RK-reconstruction defect (RC) dissociated from RK accelerate motion of LK and RK. Particularly, RC makes 30° partial dislocation move faster. |
| Keywords: | 30° partial dislocation molecular dynamics nudged elastic band method (NEB) kink migration energy |
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