Electronic structures and physical properties of pure Cr, Mo and W
(School of Materials Science and Engineering,
Central South University,Changsha 410083, China)
Central South University,Changsha 410083, China)
Abstract: Using the one atom theory, the electronic structures of pure Cr, Mo and W with bcc structure were determined respectively as: ［Ar］(3dc)3.32(3dn)2.26(4sc)0.25(4sf)0.17, ［Kr］(4dc)4.23(4dn)1.48(5sc)0.02(5sf)0.27 and ［Xe］(5dc)5.16(6sc)0.25(6sf)0.59.The electronic structures of these metals with hcp and fcc structures and liquid state were also studied. According to their electronic structures, the relationship between the electronic structure and crystalline structure was explained qualitatively and the relationship between the difference of mechanical properties and transport properties of pure Cr, Mo and W with bcc structure and their electronic structures was also explained qualitatively; the lattice constants, binding energy, potential curves, elasticities and the temperature dependence of the linear thermal expansion coefficient of bcc-Cr, bcc-Mo and bcc-W were calculated quantitatively.
Key words: Cr; Mo; W; electronic structure; crystalline structure; lattice constant; binding energy; mechanical property; transport property