Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti2C MXene: Effect of temperature, strain rate, and chirality

Abstract

In context with growing concerns regarding mechanical damage in nanoelectromechanical systems (NEMS) and energy devices, this study implemented atomistic molecular dynamics simulation to examine the mechanical performance of Ti2C MXene, a high prospectus material in the field of NEMS and energy technologies. Bond-order Tersoff potential was employed to assess the distinction in the mechanical performance of pristine and vacancy-induced Ti2C depending on different physiological conditions, including temperature, loading rate, and chirality. A competitive elastic modulus of 130.72 GPa and 129.12 GPa has been determined along the armchair and zigzag chirality. However, tensile strength along armchair chirality was found to be 30.52 GPa, 21.4% greater than its contrary direction, whereas zigzag chirality withstands 13.55% greater strain at failure than the armchair chirality, measuring 0.273. Superior tensile strength is observed in armchair chirality, whereas zigzag chirality withstands more significant strain at failure. Mechanical attributes show declining trends as the temperature rises; however, the trend is upward while loading happens rapidly. Both carbon and titanium point vacancies degrade mechanical characteristics individually, but the conjugal influence of temperature and point vacancy makes the deterioration more severe. Carbon, the central constituent element, was found to be more significant in the functionality of Ti2C MXene. Therefore, carbon vacancy shows higher formation energy and more significant deterioration in mechanical performance than titanium vacancy. This exhaustive investigation will significantly aid in the safe design of MXene-based nanoelectromechanical devices and catalyze further experimental research on the same layered materials.