Demonstrates the phase transition of MgF2 crystal structures under shock conditions, suggesting implications for material behavior under extreme conditions.
The shock-induced phase transition of a MgF2 crystal with the rutile structure was simulated by means of a molecular-dynamics (MD) calculation, where the simplified interatomic potential function was applied. We found that the rutile structure of a MgF2 crystal is transformed to the cubic fluorite structure in several femtoseconds through both the static and the biaxial shock-compression processes of the MD calculation, in which the transition pressure at room temperature was successfully reproduced. Moreover, we revealed explicitly that the mechanism of the rutile-cubic phase transition is mainly due to the rotational motion of F- ions surrounding the Mg2+ ion in the crystal.
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西館 et al. (1995) studied this question.
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