重庆理工大学学报（自然科学版）2016，Vol.30Issue(8)：45-51,68,8.DOI:10.3969/j.issn.1674-8425(z).2016.08.007
Ag-La 系二元化合物结构与电子性能的第一性原理研究
Structural and Electronic Properties of Ag-La Binary Compounds from First-Principle Investigation
摘要
Abstract
The first-principle calculation was performed to investigate the phase stability and electronic structure of four typical binary Ag-La compounds,including B2-LaAg,LaAg2 ,La14 Ag51 and α-LaAg5 .The optimizedstructural parameters and mass densities of equilibrium were consistent with experimental data.The calculated cohesive energies indicate that the bond strength and stability of the four compounds is gradually enhanced with increasing La concentration.And enthalpies of formation of compounds are also consistent with experiment and CALPHAD calculation values,and their values are -21.7,-26.8,-22.9 and -18.1 kJ/mol,respectively.The results of electronic structure reveal that all Ag-La binary compounds analyzed here are conductors,and metallic,ionic and covalent bonds are involved.The ionic bond is attributed to charge moving from La atoms to Ag atoms,and the covalent bond is comprised of the hybridization of Ag s-p and Ag p-La d.With increasing La concentration in Ag-La compounds,both the strength of ionic and covalent bond are strengthened,leading the increasing of the stability of the compounds.关键词
Ag-La 系/稀土相/电子结构/第一性原理Key words
Ag-La system/rare earth phase/electronic structure/first-principle分类
化学引用本文复制引用
高恩强,张照超,阮海光,黄福祥,陈志谦,王兰兰..Ag-La 系二元化合物结构与电子性能的第一性原理研究[J].重庆理工大学学报（自然科学版）,2016,30(8):45-51,68,8.基金项目
重庆市科技攻关项目 （）
