Computational Study on Structure of Non-crystalline Oxides 2MeO·SiO₂ (Me=Mg, Ca, Sr, Ba, Fe)

抄録

Atomic models of the series of amorphous and liquid oxides 2MeO·SiO₂ (Me=Mg, Ca, Sr, Ba, Fe) containing approximately 500 ions in the basic cube with periodic boundary conditions were built with the help of continuous static relaxation (CRS) and molecular dynamics (MD) methods. The structural and thermodynamic properties of oxides at T=0 and 2 000 K depending on the Me²⁺ ion radius were analysed. We discovered the structural transformation of the oxide at Mg→Ca transition in the series, which is caused by the Me²⁺ ion radius change. The polymerization constants of the polymer theory of slags were calculated. The MeO oxide activity is not equal to the ion fraction of the "free ions O^2-".