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Two-strain mechanism of pressure-induced body-centered-tetragonal to hexagonal-close-packed transition in Hg and HgxCd

The body-centered-tetragonal (bct) phase of Cd 1-x Hg x (x>0.25) alloys is correlated by atomic displacements of the TA 1 [110] - 0> zone-boundary mode to the high-pressure hexagonal-close-packed (hcp) phase. We have evaluated the degree of softening of this mode by a frozen-phonon calculation. The electronic force was calculated using the linear muffin-tin-orbital scheme. It is found that the uniform strain required to make θ =120° is strongly coupled to the shuffling strain, supporting the recent theory of martensitic transformation by Lindgard and Mouritsen.