Multi-scale model predicting friction of crystalline materials

TL;DR

This paper introduces a multi-scale computational framework combining stochastic thermodynamics and first principles to predict friction in crystalline materials, enabling atomically tailored surface design.

Contribution

The novel framework links electronic structure with thermally activated models to accurately simulate energy dissipation during friction at multiple scales.

Findings

Revealed the interplay between energy landscape topology and dissipation.

Demonstrated the framework's ability to investigate friction in layered materials.

Showed limitations of static energy barrier approaches.

Abstract

We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional Prandtl-Tomlinson model, linked with First Principles methods to accurately capture the properties of real materials. It allows investigating the energy dissipation due to friction in materials as it arises directly from their electronic structure, and naturally accessing the time-scale range of a typical friction force microscopy. This opens new possibilities for designing a broad class of material surfaces with atomically tailored properties. We apply the multi-scale framework to a class of two-dimensional layered materials and reveal a delicate interplay between the topology of the energy landscape and dissipation that known static approaches based solely on the energy barriers fail to capture.