First-principles calculations of the elastic properties of ZrC and ZrN

The elastic properties of ZrC and ZrN were calculated employing all-electron full-potential linearized augmented plane-wave (FLAPW) method. The errors between the calculated and experimental lattice constants are within 2%. The elastic properties of polycrystalline ZrC and ZrN were derived. The calculated results indicated the Young’s modulus of ZrC is much higher than that of Zr-based single phase glassy alloys. By comparing the elastic properties of ZrC and ZrN, it is suggested that the mechanical properties of Zr-based glass alloys will be improved if ZrN as the disperse phase is introduced to the glassy alloys.