Phonon structure of titanium under shear deformation along $\{10\bar{1}2\}$ twinning mode

Abstract

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.