Thermodynamics of binary mixture glasses

TL;DR

This paper develops a first-principles statistical mechanics approach to compute thermodynamic properties of binary mixture glasses, extending replica methods to mixtures and validating predictions with simulations.

Contribution

It generalizes the replica strategy to binary mixtures, enabling analytical computation of glass thermodynamics from inter-atomic potentials.

Findings

Analytical predictions match numerical simulation results.

Determined thermodynamic transition points.

Estimated configurational entropy of the glass phase.

Abstract

We compute the thermodynamic properties of the glass phase in a binary mixture of soft spheres. Our approach is a generalization to mixtures of the replica strategy, recently proposed by Mezard and Parisi, providing a first principle statistical mechanics computation of the thermodynamics of glasses. The method starts from the inter-atomic potentials, and translates the problem into the study of a molecular liquid. We compare uor analytical predictions to numerical simulations, focusing onto the values of the thermodynamic transition and the configurational entropy.