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The Effects of the Electron-Phonon Interaction on the Vibrational Anomalies and Polymorphism in Titanium

  • J. L. Gavartin (a1) (a2) and D. J. Bacon (a1)

Abstract

We apply the frozen phonon and molecular dynamics methods within the semiempirical orthogonal tight-binding framework to study the anomalous behaviour of the (0001) optical longitudinal (LO) and transverse (TO) phonons in the low temperature hep phase of Ti, and the ⅔[111]L and ½[110]T 1 phonons in the high temperature bec phase. We demonstrate that, in agreement with previous findings in Zr, the anomalous thermal frequency shifts in hep Ti are related to the strong coupling of the electron density of states (DOS) to the particular lattice distortions. The distortions along the bec ⅔[111]L and ½[110]T 1 phonons also significantly affect the DOS, resulting in the instability of these modes at low temperatures and triggering the bcc-hep and bcc-ω phase transformations.

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