-
用LDF-LMTO-ASA超元胞法,以四倍于元胞的超元胞,以Nb4C4□0,Nb4C3□1,Nb4C2□2Nb4C1□3Nb4C0□4为五种“样本”,结合任意组分x的伯努利分布,计The ground-state properties of Nb(C1-x□x) have been calculated by using a LDF-LM-TO-ASA supercell method. The calculation was performed by quadruple unit-cell such as Nb4C3□0, Nb4C3□1, Nb4C2□2 ,Nb4C1□3 and Nb4C0□4. The equilibrium lattice constant a(x) , bulkmoduli B(x), Debye temperatures θD(x) and heat of formation h (x) obtained from LM-TO calculation were combined with Bernoull's distribution. These results are in agreement with experimental data.
计量
- 文章访问数: 5841
- PDF下载量: 549
- 被引次数: 0
下载:
