Investigate the Friction Reduction Mechanism of Diamond Surfaces under Different Working Conditions
Using DFT, AIMD and ML potential to study mechanism leading to the low friction of diamond surfaces.
Employing Density Functional Theory (DFT), Ab Initio Molecular Dynamics (AIMD), and Machine Learning (ML) potentials, we investigate the tribochemical reactions between various molecules, including H2, H2O, and O2, with diamond surfaces under diverse working conditions. Our research offers a profound understanding of the underlying mechanisms contributing to the phenomenon of superlubricity in these materials.
Fig. 1. Schematic of the tribochemical reactions on diamond surfaces [1].
References
[1]. Nam V. Tran and M.C. Righi , Carbon 199 (2022) 497–507