Direct evaluation of free energy for large system through structure integration approach

TL;DR

This paper introduces a 'structure integration' method that directly evaluates configurational free energy in large systems using lattice statistical information, effective especially in disordered states at high temperatures.

Contribution

The paper presents a novel structure integration approach that accurately computes configurational free energy directly from lattice statistics, applicable to large systems at high temperatures.

Findings

Accurately evaluates free energy in disordered states above critical temperature.

Highlights the importance of lattice structure in determining free energy at high temperature.

Demonstrates the method's effectiveness through first-principles-based simulations.

Abstract

We propose a new approach, "structure integration", enabling direct evaluation of configurational free energy for large systems. The present approach is based on the statistical information of lattice. Through first-principles-based simulation, we find that the present method not only evaluates configurational free energy accurately in disorder states above critical temperature but also clarify importance of lattice to determine configurational free energy at high temperature.