Ab initio molecular dynamics simulation of molten KSi

Abstract

The authors describe a recently proposed molecular dynamics scheme, which allows simulations using forces obtained from accurate quantum mechanical calculations. They apply this scheme to molten KSi, which is known to form Zintl-like ions (Si)44- in the solid state. It is shown that these complexes tend to lose their identity in the liquid phase, and that Si atoms form an extended network with threefold-coordinated sites.