Configurational entropy of network-forming materials

TL;DR

This paper introduces a new computationally efficient method to calculate the configurational entropy of network-forming materials using only atomic coordinates and bonds from a single configuration, simplifying previous approaches.

Contribution

The authors develop a novel method that requires only a single well-relaxed configuration to compute configurational entropy, reducing computational effort compared to existing methods.

Findings

Calculated the configurational entropy of amorphous silicon and vitreous silica.

Found entropies of 1.02 kb and 0.97 kb per silicon atom, respectively.

Method is more efficient than traditional thermodynamic integration.

Abstract

We present a computationally efficient method to calculate the configurational entropy of network-forming materials. The method requires only the atomic coordinates and bonds of a single well-relaxed configuration. This is in contrast to the multiple simulations that are required for other methods to determine entropy, such as thermodynamic integration. We use our method to obtain the configurational entropy of well-relaxed networks of amorphous silicon and vitreous silica. For these materials we find configurational entropies of 1.02 kb and 0.97 kb per silicon atom, respectively, with kb the Boltzmann constant.