Atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, Ta investigated with density functional theory

A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of other metal elements which are abundant in the steel as well are evaluated. The dependence thereof on the thermodynamic environment, i.e., the chemical conditions of a growing Z-phase precipitate, is studied, and different growth scenarios are compared. The results obtained may help to relate results of experimental atomic-scale analysis by atom probe tomography or transmission electron microscopy to the theoretical modeling of the formation process of the Z phase from binary transition-metal nitrides.