Exploration on the enhanced mechanism of copper surface tribology by WS2 from MD simulation.

This study employs molecular dynamics (MD) simulations with Stillinger-Weber (SW) and Embedded Atom Method (EAM) potentials to investigate the tribological behavior of WS 2 coatings on a copper substrate against spherical alumina indenter. Various loads, rotational speeds, and temperatures are explored to analyze their effects on tribological properties. The investigation reveals compelling insights: load-dependent frictional behavior, elucidation of non-linear stress patterns with rotational speeds, and the discernment of temperature-induced alterations in friction coefficient. Furthermore, through detailed analysis utilizing Radial Distribution Function (RDF) methodology, molecular rearrangement dynamics are unveiled, enriching our understanding of the WS 2 -copper interplay. This research contributes to understanding the intricate dynamics of WS 2 coatings and copper interactions, crucial for optimizing tribological performance in practical applications. • MD simulations elucidated tribological behavior of WS 2 coatings on copper substrates under varied loads, speeds, and temperatures. • Increasing applied loads lead to higher frictional forces and coefficient. • Non-linear relationship was observed between rotational speeds and stress distribution. • Ambient temperatures impact friction performance via thermal effects. • The analysis of the microscopic information in the friction process provides a new insight into the mechanism of friction interaction under different conditions. [ABSTRACT FROM AUTHOR]