New interaction potentials for alkali and alkaline-earth aluminosilicate glasses

摘要: We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contain lithium, sodium, potassium, or calcium as modifiers. As input data the optimization, we used radial distribution functions of liquid at high temperature generated by means ab initio molecular dynamics simulations density elastic modulus glass room from experiments. The new interaction are able reproduce reliably structure various mechanical vibrational properties over wide range compositions binary silicates. have tested these ternary systems find they transferable can be mixed, thus allowing us predict multicomponent glasses.