Estimation of Macroscopic Physical Property in Disordered States: Special Microscopic States Approach

Abstract

Based on classical statistical thermodynamics, we develop a theoretical approach that enables estimation of macroscopic physical properties and their temperature dependence for equilibrium disordered states in crystalline materials, using information about a few specially selected microscopic states. These special states are established from geometrical characteristics of the crystal lattice, which means that they are independent of constituent elements as well as of temperature. The present approach therefore provides efficient and systematic prediction of macroscopic physical properties for disordered states, without any information of interactions for given system. Validity and applicability of the present approach is confirmed through prediction of macroscopic physical properties in practical alloys, compared with prediction by full thermodynamic simulation.