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A dynamic pathway for the alkaline earth oxides B1 to B2 transformation

The rocksalt (B1) to CsCl (B2) pressure-induced structural transformation in CaO is investigated with isenthalpic-isobaric molecular dynamics simulations. The analysis of the dynamic transformation reveals an atomic mechanism following a pathway formed by a combination of three mechanisms proposed independently. The transformation starts with a Buerger R3̄m deformation of the B1 structure that is followed by the Stokes P21/m mechanism leading to an intermediate B33 monoclinic phase, which then connects to the B2 phase by using the Tolédano Pbcm pathway. This unexpected dynamic mechanism may help to evaluate the lifetime of the intermediate states and the kinetics in the B1 to B2 transformation in these whole set of Earth crust materials.