论文部分内容阅读
利用基于Stillinger-Weber(SW)势函数的分子动力学方法分析了Si中30°部分位错和单空位(V_1)的相互作用.不同温度、剪应力作用下的计算结果表明,在温度恒定条件下,剪应力较小时,V_1对位错有钉扎作用;当施加的剪应力达到临界剪应力时,位错脱离V_1的钉扎继续运动,并且将V_1遗留在晶体中;随温度的升高,临界剪应力近似线性下降.通过不含V_1和含有V_1的模型中位错芯位置的对比后发现,V_1对滑过它的30°部分位错有明显的加速怍用.
The interaction between 30 ° partial dislocation and single vacancy (V_1) in Si was analyzed by the molecular dynamics method based on the Stillinger-Weber (SW) potential function. The calculation results under different temperature and shear stress show that under the condition of constant temperature , V_1 has a pinning effect on the dislocations when the shear stress is small. When the applied shear stress reaches the critical shear stress, the dislocation continues to move away from the pinning of V_1 and leaves V_1 in the crystal. With the increase of temperature , And the critical shear stress decreases linearly.Comparing the dislocation cores in V_1 and V_1-containing models, it is found that V_1 accelerates the 30 ° partial dislocation sliding over it.