Statistical Thermodynamics as a Tool for Evaluating Atom Clustering around Interstitial Atom

抄録

In statistical thermodynamic analysis for condensed phase (either liquid or solid), atomistic (or microscopic) information of the condensed phase is derived from experimentally determined macroscopic equilibrium P-T-C (pressure-temperature-composition) relationships. This analysis procedure is especially adequate for non-stoichiometric compound containing at least one interstitial constituent. Atomistic information derived by statistical thermodynamics includes clustering pattern of metal atoms around an interstitial atom as well as pair-wise interaction among constituent atoms. Desired calculation in the statistical thermodynamic analysis is not very demanding and thence, compared with some other branches of computational materials science and engineering research, statistical thermodynamics requires only modest computational capacity of currently available advanced high-performance PC (personal computer). In this article, I would like to review aspects of atom clustering evaluation by statistical thermodynamics and also potentiality of statistical thermodynamics for predicting optimised material manufacturing condition.