TribChem: a Software for the First-principles, High-Throughput Study of Solid Interfaces and their Tribological properties

TL;DR

TribChem is a modular software tool that enables high-throughput first-principles calculations of solid-solid interfaces and their tribological properties, facilitating systematic studies in this area.

Contribution

It introduces a novel software platform, TribChem, designed for efficient, automated first-principles analysis of interface properties relevant to tribology.

Findings

Calculates adhesion, shear strength, and charge redistribution at interfaces

Modular design allows easy addition of new properties

Facilitates systematic high-throughput interface studies

Abstract

High throughput first-principles calculations, based on solving the quantum mechanical many-body problem for hundreds of materials in parallel, have been successfully applied to advance many materials-based technologies, from batteries to hydrogen storage. However, this approach has not yet been adopted to systematically study solid-solid interfaces and their tribological properties. To this aim, we developed TribChem, an advanced software based on the FireWorks platform, which is here presented. TribChem is constructed in a modular way, allowing for the separate calculation of bulk, surface, and interface properties. At present the calculated interfacial properties include adhesion, shear strength, and charge redistribution. Further properties can be easily added due to the general structure of the main workflow.