Crack propagation in nanograined titanium diboride: Molecular dynamics study

Molecular dynamics simulations were employed to investigate the crack propagation behavior of single-crystalline and nanograined titanium diboride (TiB 2 ). The performance of the Modified Embedded Atom Method empirical potential was assessed for modeling uniaxial tensile deformation, yielding a Young’s modulus in good agreement with experimental data. Results demonstrate that the crack propagation stress in nanograined TiB 2 is nearly half that of its single- crystal counterpart. Additionally, the effects of strain rate and temperature on crack propagation processes in nanograined TiB 2 were examined. These findings provide valuable insights into the microscale deformation mechanisms and crack propagation behavior of TiB 2 in different crystalline states.