Interatomic potential parameters for molecular dynamics simulation of crystals in the system K₂O–Na₂O–CaO–MgO–Al₂O₃–SiO₂

Abstract

Potential parameters for molecular dynamics (MD) simulations in the K₂O–Na₂O–CaO–MgO–Al₂O₃–SiO₂ system were newly evaluated and applied successfully to reproduce the cell parameters and the symmetries of 25 crystals at 300K and 1 atm and the thermal behaviour of plagioclase feldspar.