A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides $\mathrm{Cr}M\mathrm{N}$ with $M=\mathrm{V}$, 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.

中文翻译：

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密度泛函理论研究三元Z相过渡金属氮化物CrMN（M = V，Nb，Ta）中的原子缺陷和掺杂剂

Z相过渡金属氮化物中原子缺陷和掺杂剂的密度泛函理论研究 $铬\mathrm{中号}\mathrm{ñ}$ 和 $\mathrm{中号}=\mathrm{伏特}$，Nb或Ta出现。还评估了本征点缺陷以及钢中其他丰富的其他金属元素的替代原子的各种缺陷形成能。研究了其对热力学环境的依赖性，即正在生长的Z相沉淀物的化学条件，并比较了不同的生长情况。获得的结果可能有助于将通过原子探针层析成像或透射电子显微镜进行的原子级分析实验结果与二元过渡金属氮化物形成Z相的理论模型联系起来。