Computational study of stacking faults in sapphire using total energy methods
Computational study of stacking faults in sapphire using total energy methods
复制标题
蓝宝石堆垛层错的总能量计算研究
DOI：
10.1103/physrevb.71.214101
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发表时间：
2005
影响因子：
3.7
通讯作者：
D. Chrzan
中科院分区：
文献类型：
--
作者：
M. Jhon;A. M. Glaeser;D. Chrzan
使用总能量方法计算研究了蓝宝石棱镜面上堆垛层错的结构和能量学。第一性原理方法和经验势均用于研究四种竞争堆垛层错结构和一种结构。使用经验壳模型势获得振动对故障能量的贡献的估计。计算的堆垛层错能量与各向异性弹性理论相结合，可以预测小角度对称倾斜边界的结构。
The structures and energetics of stacking faults on the prism planes in sapphire are studied computationally using total energy methods. Both first principles methods and empirical potentials are used to study four competing stacking fault structures onand one structure on. Estimates for the vibrational contribution to the fault energy are obtained using empirical shell-model potentials. The calculated stacking fault energies are combined with anisotropic elasticity theory to predict the structure of low-angle symmetric tilt boundaries.