钼中空位在杂质氮捕获中的作用（英文）  

Role of Vacancy in Trapping Impurity of Nitrogen in Molybdenum

作　　者：刘悦林[1] 戴振宏[1] 

机构地区：[1]烟台大学,山东烟台264005

出　　处：《稀有金属材料与工程》2016年第8期1973-1977,共5页Rare Metal Materials and Engineering

基　　金：National Natural Science Foundation of China(51101135)

摘　　要：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。Employing the first-principles simulation combined with the statistical model, we have investigated the interplay between impurity of nitrogen（N） and vacancy in molybdenum（Mo）. Single N atom is energetically favorable for occupying the octahedral interstitial site. N atom is easily bonded at vacancy, and the trapping energy of N trapped by vacancy is 2.71 e V, in good agreement with the experimental result. Further, we predict vacancy concentration in the form of N_1V complex in Mo, which notably increases due to the presence of N, despite the concentration of interstitial N is still higher than that of N_1V complexes. The results demonstrate the key role of vacancy in N trapping in Mo.

关 键 词：钼 氮 空位 捕获 第一原理 

分 类 号：TG146.412[一般工业技术—材料科学与工程]