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基于密度泛函理论的第一性原理平面波赝势方法研究了V掺杂Ni3Al合金的电子结构和点缺陷结构。通过计算与实验结果对比选择了适合Ni3Al合金计算的近似方法,计算了含有各个缺陷的晶胞的晶格常数,形成热和结合能,点缺陷的形成能和平衡浓度,态密度和电荷密度。计算结果表明:Ni3Al合金中反位缺陷较空位缺陷易形成,NiAl是Ni3Al合金中最主要的反位缺陷,Al位最易形成缺陷,在1400K时,空位缺陷的浓度远远低于反位缺陷的浓度。V加入Ni3Al合金体系中能提高合金的稳定性。
The electron structure and point defect structure of V-doped Ni3Al alloy were studied based on the first principle plane wave pseudopotential method based on density functional theory. By comparing with the experimental results, the approximate method for calculation of Ni3Al alloy was selected and the lattice constants, formation heat and bonding energy, formation energies and equilibrium concentrations of point defects, density of states and charge density of unit cells containing various defects were calculated. The calculated results show that the anti-position defects in Ni3Al alloy are easier to form than the vacancy defects. NiAl is the most important anti-position defect in Ni3Al alloy. Al is the most easily formed defect. At 1400K, the concentration of vacancy defects is much lower than that of anti-position defect concentration. V added to the Ni3Al alloy system can improve the stability of the alloy.