Strain energy analysis of screw dislocations in 4H-SiC by molecular dynamics
Strain energy analysis of screw dislocations in 4H-SiC by molecular dynamics
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DOI：
10.7567/jjap.55.031301
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发表时间：
2016-01
影响因子：
1.5
通讯作者：
T. Kawamura;Mitsutoshi Mizutani;Yasuyuki Suzuki;Y. Kangawa;K. Kakimoto
中科院分区：
文献类型：
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作者：
T. Kawamura;Mitsutoshi Mizutani;Yasuyuki Suzuki;Y. Kangawa;K. Kakimoto
用经典分子动力学方法模拟了4H-碳化硅中平行于[0001]方向的Burgers矢量下的螺位错。通过计算位错核和层错引起的应变能，确定了由螺位错解离产生的扩展位错的稳定结构。结果表明，扩展位错最理想的结构是由Burgers矢量b=1/2c+1/2c(c等于4H-SiCc轴方向上一个周期的厚度)的部分位错和平行于a面的层错组成，位错核之间的距离小于44？
We simulated screw dislocations with the Burgers vector parallel to the [0001] direction in 4H-SiC by a classical molecular dynamics method. A stable structure of an extended dislocation generated by the dissociation of a screw dislocation was identified by calculating the strain energy caused by dislocation cores and stacking faults. As a result, we conclude that the most expected structure of the extended dislocation is made of partial dislocations with the Burgers vector b = 1/2c + 1/2c (c is equal to the thickness of one period in the c-axis direction of 4H-SiC) and the stacking fault that is parallel to the a-plane, and that the distance between the dislocation cores is less than about 44 Å.