论文标题
钛在剪切变形沿$ \ {10 \ bar {1} 2 \} $ twinning模式的声子结构
Phonon structure of titanium under shear deformation along $\{10\bar{1}2\}$ twinning mode
论文作者
论文摘要
我们研究了使用第一原则计算和声音声子计算，我们研究了与$ \ {10 \ bar {1} 2 \} $ twinning模式相对应的均匀剪切变形下的六边形关闭钛合金的声子行为。通过这种变形，我们发现位于布里渊区边界点上的一个声子模式大大软化，增加了剪切，最后它通过将晶体对称性从父母的twin中分解为twin，从而触发了自发的结构过渡。
We investigated phonon behavior of hexagonal close packed titanium under homogeneous shear deformation corresponding to the $\{10\bar{1}2\}$ twinning mode using first-principles calculation and phonon calculation. By this deformation, we found that a phonon mode located at a point on Brillouin zone boundary is drastically soften increasing the shear and finally it triggers a spontaneous structural transition by breaking the crystal symmetry toward twin from parent.
