应用第一原理结合统计模型的方法,研究了钼中杂质氮与空位的相互作用。单个氮原子易于占据八面体间隙位。杂质氮很容易为空位所捕获,其捕获能为2.71 e V,与实验值一致。计算了与氮有关的点缺陷浓度,结果表明以N_1V复合物形式存在的空位浓度明显增加,钼中空位在杂质氮的捕获中起到了关键的作用。 The first principle and the statistical model are used to study the interaction between impurity nitrogen and vacancy in molybdenum. A single nitrogen atom tends to occupy the octahedral interstitial sites. Impurity nitrogen is easily trapped in vacancies and captures 2.71 eV, consistent with experimental values. The concentration of point defects associated with nitrogen was calculated. The results show that the concentration of vacancies in the form of N 1 V complex obviously increases, and the vacancies of molybdenum play a key role in the impurity nitrogen capture.