An analytical method to quantify the statistics of energy landscapes in random solid solutions

TL;DR

This paper introduces an analytical framework to quantify the statistics of potential energy landscapes in random solid solutions, aiding understanding of phase stability and local energies.

Contribution

It develops general analytical equations based on the embedded atom method to describe energy landscape statistics across various crystal lattices.

Findings

Analytical predictions match molecular statics simulations well.

Provides insights into phase stability in solid solutions.

Enhances interpretation of local planar fault energies.

Abstract

Recent studies of concentrated solid solutions have highlighted the role of varied solute interactions in the determination of a wide variety of mesoscale properties. These solute interactions emerge as spatial fluctuations in potential energy, which arise from local variations in the chemical environment. Although observations of potential energy fluctuations are well documented in the literature, there remains a paucity of methods to determine their statistics. Here, we present a set of analytical equations to quantify the statistics of potential energy landscapes in randomly arranged solid solutions. Our approach is based on a reparameterization of the relations of the embedded atom method in terms of the solute coordination environment. The final equations are general and can be applied to different crystal lattices and energy landscapes, provided the systems of interest can be described by sets of coordination relations. We leverage these statistical relations to study the cohesive energy and generalized planar fault energy landscapes of several different solid solutions. Analytical predictions are validated using molecular statics simulations, which find excellent agreement in most cases. The outcomes of this analysis provide new insights into phase stability and the interpretation of local planar fault energies in solid solutions, which are topics of ongoing discussion within the community.