Isothermal-Isobaric Molecular Dynamics Simulation of Polymorphic Phase Transitions in Alkali Halides

Since the invention of ensemble dependent molecular dynamics (MD) simulation methods several systems have been modelled during phase transitions. The most frequently studied transitional phenomena are glass formation and solid-solid structural transformations. The initial aim of the present work was to study the conditions of crystallization versus glass formation of alkali halide melts. The melting and the freezing of RbBr as an example, however, has such a large hysteresis at system sizes and cooling rates feasible in computer simulations of reasonable length that no crystallization could be achieved. The pressure-induced polymorphic phase transition of alkali halide crystal is a by-product of the work that turned out to be at least as interesting as the original idea.


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