Molecular dynamics simulations of nano-indentation and wear of the γTi-Al alloy

Abstract The γTi-Al alloy has great potential for applications in the field of aerospace engineering, as titanium aluminide (γTi-Al) exhibits outstanding mechanical and physical properties. In this study, we have performed large-scale molecular dynamics simulations of nano-indentation and wear on the γTi-Al alloy with a rigid diamond tip to investigate its mechanical properties as well as its wear mechanism. Our simulation results show that the Young’s modulus of the γTi-Al alloy calculated from nano-indentation is about 157.24 GPa, which is in good agreement with other groups’ results. Our results also show that indentation speed has little influence on Young’s modulus in the range of 0.001–0.15 A/ps. In addition, the wear simulation results reveal that the material loss during sliding is linearly proportional to the sliding distance and the normal load, which is consistent with the empirical Archard’s law. Also, during sliding, there is a linear relationship between friction force and normal load. We hope that the present work will have a significant impact on the fundamental understanding of the mechanical properties and wear mechanism of γTi-Al material at the nano-scale.