The stress-induced zircon-scheelite phase transition is theoretically studied by means of ab initio and shell-model calculations. It is shown that this phase transition may originate from shear elastic strains which bring together the structures of both phases and draw them unstable against the SiO₄-tetrahedron rotations necessary for direct and inverse conversions. As a result, a structural catastrophe occurs within the ZrO₈ polyhedrons: part of the Zr-O bonds disrupts and new ones form. Such a ``bond switching'' is crucial for the first-order reconstructive character of the transition which, according to this study, would proceed via the D₄ₕ¹⁹-D₂ₕ²⁴-C₂ₕ⁶-C₄ₕ⁶ symmetry group succession.
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Smirnov et al. (2008) studied this question.
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