Determination of Variance for Configurational Density of States in Crystalline Solids

Abstract

  Our recent study elucidates that information of density of states in configuration space (CDOS) for noninteracting system, characterized by spatial constraint on the system, plays essential role to determine thermodynamically equilibrium properties for interacting systems. Particularly for disordered states, variance of CDOS along all possible coordinations plays significant role. Despite this fact, even for binary system of crystalline solids, expression for variance of CDOS as a function of composition has not been clarified so far. Here we successfully derive expression for variance of CDOS as a function of composition for pair correlations, whose validity is demonstrated by comparing the results with uniform sampling of CDOS on real lattices. The present result certainly advances determining special microscopic state to characterize Helmholtz free energy in classical systems, whose structure is difficult to determine by numerical simulation.