Oxide potentials from ab initio molecular dynamics: An assessment of their transferability

摘要: An aspherical ion model (AIM) description of interatomic interactions in alkaline earth oxides MgO, CaO, SrO, and BaO has been obtained. The parameters were determined by matching the forces predicted models to those calculated from an ab initio dynamics calculation finite temperature simulations. shown be transferable sense that they offered equally accurate descriptions pure materials over very wide ranges pressure phases with different coordination number. In present paper, more wide-ranging transferability considerations are pursued. First, we check between chemically related substances: transform for CaO into a potential BeO scaling according changes sizes polarizabilities. Second, test upon compound formation, combining MgO potentials order describe MgO–CaO solid binary mixtures. results show proposed able provide good both cases. calculations demonstrate AIM represents contributions interionic faithfully force-matching procedure finds physically meaningful values therein.