| Electronic structures and physical properties of pure Cr,Mo and W |
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| 引用本文： | 谢佑卿,邓永平,刘心笔. Electronic structures and physical properties of pure Cr,Mo and W[J]. 中国有色金属学会会刊, 2003, 13(5) |
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| 作者姓名： | 谢佑卿 邓永平 刘心笔 |
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| 作者单位： | School of Materials Science and Engineering Central South University，Changsha 410083，China，School of Materials Science and Engineering Central South University，Changsha 410083，China，School of Materials Science and Engineering Central South University，Changsha 410083，China |
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| 基金项目： | Project(5 0 2 710 85 )supportedbytheNationalNaturalScienceFoundationofChinaandproject(99JZY1005)supportedbytheNaturalScienceFoundationofHunanProvince ,China |
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| 摘 要： | 1 INTRODUCTIONIntheframeworkofthemetallicmaterialssys tematicscience[1] ,therearethreescientifictheorysystems :puremetalsystematicscience ,alloysphysicsandchemistry ,andalloysstatisticalthermodynamics .Thecoreofthepuremetalsystema ticscienceistheoneatomtheory (OA ) [2 5] ,andthatofthealloysphysicsandchemistryandalloysstatisticalthermody namicsisthecharacteristiccrystaltheory(CC) .Inordertomakethematerialsdesignstepfromempiricaltoscientificundertheguidanceofthemetallicmateri alssystemati…
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Electronic structures and physical properties of pure Cr, Mo and W |
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| XIE You qing,DENG Yong ping,LIU Xin bi. Electronic structures and physical properties of pure Cr, Mo and W[J]. Transactions of Nonferrous Metals Society of China, 2003, 13(5) |
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| Authors: | XIE You qing DENG Yong ping LIU Xin bi |
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| Abstract: | Using the one atom theory, the electronic structures of pure Cr, Mo and W with bcc structure were determined respectively as: [Ar] (3d c) 3.32 (3d n) 2.26 (4s c) 0.25 (4s f) 0.17 , [Kr] (4d c) 4.23 (4d n) 1.48 (5s c) 0.02 (5s f) 0.27 and [Xe](5d c) 5.16 (6s c) 0.25 (6s f) 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. |
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| Keywords: | Cr Mo W electronic structure crystalline structure lattice constant binding energy mechanical property transport property |
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