Plastic deformation in zinc-blende AN under nanoindentation: A molecular dynamics simulation
Plastic deformation in zinc-blende AN under nanoindentation: A molecular dynamics simulation
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纳米压痕下闪锌矿AN的塑性变形：分子动力学模拟
DOI：
10.1016/j.apsusc.2018.10.009
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发表时间：
2019-02-01
影响因子：
6.7
通讯作者：
Peng, Xianghe
中科院分区：
文献类型：
--
作者：
Cui, Yuhong;Li, Haitao;Peng, Xianghe
采用分子动力学（MD）模拟方法，研究了具有锌-闪锌矿结构的氮化铝（zb-A1N）的力学响应和纳米结构演变。讨论了棱柱环的缺陷类型、结构演变以及棱柱环的形成和传播。计算了广义层错能（GSFE）来解释位错的滑动。结果表明，在（1110）和（1111）平面上的压痕同时发生Burgers向量b = 1/2 < 1110 >的完全位错和b = 1/6 < 1120 >的Shockley部分位错。在弹性阶段，压痕力-深度（P-h）曲线与赫兹理论的结果相比，具有较好的顺应性。P-h曲线上的前三个主要下降与位错形核和膨胀有关。此外，发现了棱柱形环的“套索”状形成机制，并分析了GSFE曲线来评估zb-A1N中的位错滑移。通过比较沿（111）和沿（111）的GSFE，发现沿（111）的GSFE优势位错为Burgers向量b = 1/2 < 11 0 >的shuffle-set位错。
Using molecular dynamics (MD) simulations, we studied the mechanical response and nanostructure evolution of aluminum nitride with zinc-blende structure (zb-A1N). The defect types and structural evolutions as well as the formation and propagation of prismatic loops were discussed. The generalized stacking fault energy (GSFE) was also calculated to explain the glide of dislocations. It showed that perfect dislocations with Burgers vectors b = 1/2 < 1 1 0 > and Shockley partial dislocations with b = 1/6 < 1 1 2 > occur simultaneously for the indentation on (1 1 0) and (1 1 1) planes. The indentation force-depth (P-h) curve exhibits great compliance compared with that determined by the Hertz theory in the elastic phase. And the first three main drops on the P-h curve are related to dislocation nucleation and expansion. Moreover, a "lasso"-like formation mechanism of prismatic loops was found and the GSFE curves were also analyzed to assess the dislocation slips in zb-A1N. It was found that the dominant dislocation is of shuffle-set with Burgers vector b = 1/2 < 1 1 0 >, by comparing the GSFE along (111) with that along (111) .