Molecular dynamics study of high-performance coating material TiC

Abstract Titanium carbide (TiC) is one of the typical high-performance coating materials which has become an indispensable material in high-temperature engineering applications due to its unique physical and chemical properties. This paper uses nanoscale molecular dynamics (MD) simulation methods to gain an in-depth understanding of the tribological properties and behaviors of TiC. The study primarily investigates the tribological properties of TiC under different conditions through molecular dynamics simulations, with the main conclusions as follows: (1) The friction force experiences a sudden increase at the initial stage of friction. As the surfaces adapt and wear debris forms, the friction force fluctuates and eventually reaches a relatively stable state. (2) During the initial stage of friction depth increase, the friction coefficient likewise experiences an increase. As the friction depth continues to increase, the friction coefficient first ascends to a peak and then declines, subsequently undergoing fluctuations. Eventually, the friction coefficient may experience a slight rise before attaining a stable or even saturated state. (3) The study found that temperature had a minimal impact on various tribological properties and the friction performance remains stable even at high temperatures. (4) At low sliding speeds, the friction force is relatively low and stable. At moderate sliding speeds, the friction force increases, influenced by the rise in temperature and changes in wear mechanisms. At high sliding speeds, the friction force undergoes significant fluctuations.