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

Abstract

Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in order to determine macroscopic physical properties and their temperature dependence in equilibrium disordered state, information about a few specially selected microscopic states, established from geometrical characteristics of the crystal lattice, is sufficient. These special states are found to be independent of constitument elements as well as of temperature, which is in contrast to the standard conception in statistical thermodyanamics where a set of microscopic states mainly contributing to determining macroscopic physical properties depend on temperature and constituent elements. Validity and applicability of the theoretical ap- proach is confirmed through prediction of macroscopic physical properties in practical alloys, compared with prediction by full thermodynamic simulation. The present findings provide efficient and systematic prediction of macroscopic physical properties for equilibrium disordered states based on those for special microscopic states without any information of interactions for given system.