Ab initio prediction of threshold displacement energies in ZrC
The threshold displacement energies E d of C and Zr atoms in ZrC have been determined using ab initio molecular dynamics simulation. The values of E d have been predicted along the three main high symmetry crystallographic directions [001] [011] and [111] and the averaged E d values are 16 eV and 37 eV for the C and Si sublattices, respectively. We further explore the dependence of E d on small deviations from these high symmetry directions and on the presence of C vacancies, which are often encountered in ZrC x alloys. The trends in values are explained in terms of the structural and chemical properties of ZrC. The predicted E d values provide relevant parameters for future modeling of radiation damage in ZrC.