Phonon structure of titanium under shear deformation along { 10 1 ¯ 2 } twinning mode

  • Togo A
  • Inoue Y
  • Tanaka I
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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.

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Togo, A., Inoue, Y., & Tanaka, I. (2020). Phonon structure of titanium under shear deformation along  { 10  1 ¯  2 }  twinning mode. Physical Review B, 102(2). https://doi.org/10.1103/physrevb.102.024106

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