TribChem: A Software for the First-Principles, High-Throughput Study of Solid Interfaces and Their Tribological Properties

G Losi and O Chehaimi and MC Righi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5231-5241 (2023).

DOI: 10.1021/acs.jctc.3c00459

High-throughput first-principlescalculations, based on solvingthe quantum mechanical many-body problem for hundreds of materialsin parallel, have been successfully applied to advance many materials- basedtechnologies, from batteries to hydrogen storage. However, this approachhas not yet been adopted to systematically study solid- solidinterfaces and their tribological properties. To this aim, we developedTribChem, an advanced software program based on the FireWorks platform,which is here presented and released. TribChem is constructed in amodular way, allowing for the separate calculation of bulk, surface,and interface properties. At present, the calculated interfacial propertiesinclude adhesion, shear strength, and charge redistribution. Furtherproperties can be easily added due to the general structure of themain workflow. TribChem contains a high-level interface class to store/retrieveresults from its own database and connect to public databases.

Return to Publications page