Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in $B1$ TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of $\mathrm{Ti}{\mathrm{N}}_{x}(\ensuremath{\sim}0.7