Using molecular dynamics to predict the solidus and liquidus of mixed oxides (Th,U)O2,

Abstract

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A molecular dynamics method to identify the liquidus and solidus in a binary phase diagram

“…The proposed CMI method has been developed to predict the melting behaviour of solutions that do not follow ideal laws of mixing. It has been previously used, along with other approaches, to show deviation from ideal behavior in U, Th and Pu oxide systems [15]. However, it is not possible to test the validity of the approach against systems that deviate strongly from ideal mixing as there are no computational predictions for such systems that can be validated to a high degree of certainty.…”