Study on the Erosion Resistance of Different TiN Crystal Planes by Molecular Dynamics

In this study, we innovatively combined the Fe–Ti–N potential function file to construct simulation models of different crystal facets of TiN/Fe ((001), (110), and (111)), which had not been previously explored. Employing molecular dynamics (MD) simulations, the research investigates the microscale differences in erosion resistance and surface properties of various TiN crystal planes under continuous impacts at varying velocities and angles. The results indicate that both surface wear and internal defects of the model increase with the impact velocity. Both TiN(110) and TiN(111) exhibit damage on their surfaces and interiors, with a larger wear range. In contrast, TiN(001), due to its superior elastic recovery capability, maintains a better surface condition, showing significantly less wear compared to TiN(110) and TiN(111). This disparity in performance among different crystal planes is attributed to variations in molecular gaps between planes, bonding points within the lattice, types of forces, and modes of action. Further research revealed that the wear volume increased with the rise in impact angle, reaching its peak at 90°. Regardless of the impact angle, TiN(001) consistently outperformed TiN(110) and TiN(111). The aim of the research is to compare the surface and internal defects of different crystal facets at the microscopic level, thereby selecting superior crystal facets and providing theoretical reference for the application of TiN materials in practical fracturing environments.