First-principles study of the Li<sub>2</sub>TiGeO<sub>5</sub>ferroelastic phase transition

The high temperature phase transition between the tetragonal (scheelite) and monoclinic (fergusonite) forms of yttrium tantalite (YTaO 4 ) has been studied using a combination of firstprinciples calculations and a Landau free-energy expansion. Calculations of the Gibbs free energies show that the monoclinic phase is stable at room temperature and transforms to the tetragonal phase at 1430 o C, close to the experimental value of 1426 ± 7 o C. Analysis of the phonon modes as a function of temperature indicate that the transformation is driven by softening of transverse acoustic modes with symmetry E u in the Brillouin zone center rather than the Raman-active B g mode. Landau free energy expansions demonstrate that the transition is second-order and, based on the fitting to experimental and calculated lattice parameters; it is found that the transition is a proper rather than a pseudo-proper type. Together, these findings are consistent with the transition being ferroelastic.

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First-principles calculations of the high-temperature phase transformation in yttrium tantalate

Feng

Shian

Xiao

et al. 2014

Phys. Rev. B

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First-principles study of the Li₂TiGeO₅ferroelastic phase transition

Cited by 1 publication

References 22 publications

First-principles calculations of the high-temperature phase transformation in yttrium tantalate

First-principles calculations of the high-temperature phase transformation in yttrium tantalate

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First-principles study of the Li2TiGeO5ferroelastic phase transition

Cited by 1 publication

References 22 publications

First-principles calculations of the high-temperature phase transformation in yttrium tantalate

First-principles calculations of the high-temperature phase transformation in yttrium tantalate

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First-principles study of the Li₂TiGeO₅ferroelastic phase transition