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铁道科学与工程学报

JOURNAL OF RAILWAY SCIENCE AND ENGINEERING

Vol. 13    No. 5    October 2003

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Electronic structures and physical properties of pure Cr, Mo and W
XIE You-qing(谢佑卿), DENG Yong-ping(邓永平), LIU Xin-bi(刘心笔)

School of Materials Science and Engineering,
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

ISSN 1672-7029
CN 43-1423/U

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