Extension of Configurational Polyhedra to Finite Temperature Property

Abstract

Configurational polyhedora (CP) is a hyperpolyhedra on multidimensional configuration space, whose vertex (and edges) corresponds to upper or lower limit value of correlation functions for all possible atomic configuration on given lattice. In classical systems where physical property including internal energy and elastic modulus can be a linear map for structures considered, it is known that atomic configuration having highest (or lowerst) physical quantity should always locate on one of the vertices at absolute zero temperature. The present study extend the idea of CP to finite-temperature property (especially, focusing on internal energy), and successfully provides demonstration of how temperature dependence of internal energy in equilibrium state for alloys is interpreted in terms of the density of states for non-interacting system along specially selected direction on cofiguration space.