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A ''semi-classical'' method was developed for molecular dynamics simulation of a system with ionic-covalent bonds like silica. The ionic charges were calculated by minimization of the potential energy on each step of molecular dynamics simulation. Ionic-covalent potential was used in modeling of SiO 2 molecule, non-crystalline silica, and calcium metasilicate. The internal energy of a system...
Molecular dynamics models of binary CaO-FeO, MgO-SiO 2 , FeO-SiO 2 , CaO-SiO 2 and ternary CaO-FeO-SiO 2 systems were constructed at 1873K using the Born-Mayer pair potentials. The potentials included the effective dipole-dipole interactions for Ca-Fe, Mg-Si, Fe-Si and Ca-Si pairs. Parameters of the dipole-dipole interactions were found by adjusting calculated Gibbs...
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