Learning interpretable surface elasticity properties from bulk properties

TL;DR

This paper introduces a neural network-based method to derive simple, interpretable equations linking atomistic data to surface elasticity properties across various metals, enhancing understanding of surface mechanics.

Contribution

It presents a novel neurosymbolic learning approach that discovers closed-form, interpretable equations for surface elasticity from atomistic simulations, capturing complex dependencies.

Findings

Discovered universal orientation functions for surface properties.

Linked material-specific coefficients to bulk properties.

Accurately modeled both low- and high-Miller index surface properties.

Abstract

Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness, however their analytical expressions are typically difficult to derive from atomistic data, and depend strongly on modeling choices. This work presents a neural network-based equation learner which combines customized activation functions and connection-based pruning to discover parsimonious, closed-form equations for surface elasticity from atomistic simulations. Applying the method to seven face centered cubic (FCC) metals, our equation learner uncovers interpretable equations that describe both low-Miller index and high-Miller index surface properties, capturing long-tail property distributions accurately. The discovered expressions are decoupled into two components: a universal, geometry-driven orientation function, and material-specific baseline coefficients. We find that lower-order properties such as surface tension are fundamentally geometry dependent, while higher-order properties such as surface stress and elasticity show more complex geometry and material dependence. We also relate material dependent coefficients to bulk properties, forming a clear map from bulk material properties to surface elasticity. Overall, this approach demonstrates that interpretable neurosymbolic machine learning can bridge the gap between atomistic simulations and physical laws, enabling the discovery of generalizable structure-property relationships for materials science phenomena such as surface elasticity.