针对 Nb-Si-N 纳米复合薄膜在沉积过程中各原子的成核过程和生长取向,采用基于密度泛函理论(DFT)第一性原理超软赝势平面波计算方法分别计算了Nb、Si、N各单原子在NbN(001)表面6个对称位的吸附作用和迁移过程.吸附作用的计算获得各原子的势能面,其中Nb 在NbN(001)表面最低能量位置为HL位,N、Si 最低能量位置处于 HL 位与 TopN 位之间.势能面计算结果确定各单原子在 NbN(001)表面迁移的路径分别为,Nb 原子和 Si 原子均为从 TopN位置迁移到 HL 位置；N 原子分别从 TopNb 位置和TopN-HL位置迁移到 HL 位置.Nb、Si、N 各单原子在NbN(001)表面迁移激活能分别为0．32,0．69和1．32 eV.
The adsorption and pathways processes of atomistic Nb,Si and N at some high symmetry sites on NbN(001)surface were studied with the first principle method which is based on density functional theory (DFT).The investigation presents some results.The potential energy surface (PES)was obtained by calculat-ing the adsorption of Nb,Si and N atom on NbN(001).Nb atom on NbN(001)surface of the lowest energy po-sition was HL,but,lowest energy position of N and Si atom between the HL and TopN.By the results of po-tential energy surface calculations,the minimum energy paths (MEP)of the single-atom on NbN(001)surface diffusion:Nb and Si atom were diffused from TopN to HL position;N atom was diffused from TopNb and the TopN-HL to HL position respectively.The diffusion energy of Nb,Si and N atom on NbN(001)surface were 0.32,0.69 and 1.32 eV,respectively.
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