Molecular Dynamics Studies of Molten AgI.I. Structure and Dynamical Properties

Abstract

The structural and dynamical properties of molten AgI are investigated using molecular dynamics calculations and pair potentials originally given by Parrinello et al . and modified by authors. The total pair distribution functions, thus obtained, are in good agreement with experimental results by Takahashi et al . and with theoretical results by Stafford and Silbert. The wave-number-dependent static dielectric function ε( k ) is also calculated with use of the charge correlation function in the both α- and molten phases. In the α-phase, ε( k ) is negative for small wave numbers and approaches zero at special wave numbers, which correspond to the positions of the Debye lines in the reciprocal lattice space. ε( k ) in the molten phase shows the forerunning phenomenon to the crystalization, which is a very similar behavior to that in the strongly coupled one component plasma.