Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading.

2D Titanium carbide MXenes with a structural formula recognized as Ti n+1 C n have attracted attention from both the academic and industry fields due to their intriguing mechanical properties and appealing potential in a variety of areas such as nano-electronic circuits/devices, bio sensors, energy storage and reinforcing material for composites. Based on mutli-body comb3 (third-generation Charge-Optimized Many-Body) potential, this work investigated the impact resistance of monolayer Ti n+1 C n nanosheets (namely, Ti 2 C Ti 3 C 2 and Ti 4 C 3 ) under hypervelocity up to 7 km/s. The deformation behavior and the impact resist mechanisms of Ti n+1 C n nanosheets were assessed. Penetration energy is found to positively correlate with the number of titanium atom layer ( n ). However, in tracking atomic Von Mises stress distribution, Ti 2 C exhibits the most significant elastic wave propagation velocity among the examined nanosheets, suggesting the highest energy delocalization rate and stronger energy dissipation via deformation prior to bond break. Consistently, Ti 2 C presents superior specific penetration energy due its Young's-modulus-to-density ratio, followed by Ti 3 C 2 and Ti 4 C 3 , suggesting an inverse correlation between the titanium atom layer number and specific penetration energy. This study provides a fundamental understanding of the deformation and penetration mechanisms of titanium carbide MXene nanosheets under impact, which could be beneficial to facilitating their emerging impact protection applications.