A first principle computation of the thermodynamics of glasses

TL;DR

This paper presents a first principles method to compute the thermodynamics of fragile glasses using a replica approach and a small cage expansion, providing insights into cage size, specific heat, and configurational entropy.

Contribution

It introduces a novel replica-based computational framework for analyzing the thermodynamics of glasses from interatomic potentials.

Findings

Computed cage size at low temperatures

Derived specific heat following Dulong and Petit law

Calculated configurational entropy of glasses

Abstract

We propose a first principle computation of the equilibrium thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting molecules, each molecule being built of m atoms, and having a gyration radius (related to the cage size) which vanishes at zero temperature. We use a small cage expansion, valid at low temperatures, which allows to compute the cage size, the specific heat (which follows the Dulong and Petit law), and the configurational entropy.