Temperature and strain rate dependent tensile properties of titanium carbide/nitride MXenes

MXenes have rapidly gained prominence since their serendipitous discovery in 2011 in the field of 2D materials due to their exceptional properties, which leads to strong applications in energy storage, anti-wear coatings, nanocomposites and electronics sector. This study examined tensile characteristics of wide ranged titanium carbide and nitride pristine MXenes by molecular dynamics investigation where the directional, temperature and strain rate dependencies were explored. The uniaxial tension computations have been performed at temperature of 225–525K with a linear difference of 75K and strain rate of 5 × 10−5 to 1 × 10−2 ps−1 with an approximate regular logarithmic difference. Afterward a two steps graphical method has been proposed from temperature and strain rate dependencies to calculate the strain rate sensitivity and activation energy for both zigzag and armchair directions by using Arrhenius correlation. The temperature exerts a slight influence on the activation energy, wherein a decrease in temperature results in a reduction of the activation energy. After all, the Ti2X (X = N,C) expressed superior mechanical strength compared to their immediate pristine MXenes. •Molecular dynamics study reveals directional, temperature, and strain rate dependencies of properties in pristine MXenes.•Ti2X exhibits superior tensile properties, while Ti3X2 (X = N,C) shows inferior compared to their respective MXenes.•Activation energy of Arrhenius equation is determined from temperature and strain rate dependencies.•Temperature has a moderate influence on the activation energy, resulting in an increase as the temperature elevates.