Abstract
The electronic structures of pure Ti, Zr and Hf metals with hcp structure were determined by oneatom (OA) theory. According to the electronic structures of these metals, their potential curves, cohesive energies, lattice constants, elasticities and the temperature dependence of linear thermal expansion coefficients were calculated. The electronic structures and characteristic properties of these metals with bcc and fcc structures and liquids were also studied. The results show that the electronic structures of Ti, Zr and Hf metals are respectively [Ar] (3dn)0.481 0 (3dc)2.085 7 (4sc)1.000 0 (4sf)0.433 3, [Kr] (4dn)0.396 8 (4dc)2.142 8 (5sc)1.262 0 (5sf)0.198 4, [Xe](5dn)0.368 0(5dc)2.041 4(6sc)1.406 6(6sf)0.184 0. It is explained why the pure Ti, Zr and Hf metals with hcp and bcc structures can exist naturally, while those with fcc structure can not.
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Foundation item: The Natural Science Foundation of Hunan Province (No. 99JZY1005)
Biography of the first author: XIE You-qing, professor, born in 1937, majoring in materials science.
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Xie, Yq., Peng, K. & Yang, Xx. Electronic structures and properties of Ti, Zr and Hf metals. J Cent. South Univ. Technol. 8, 83–88 (2001). https://doi.org/10.1007/s11771-001-0031-6
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DOI: https://doi.org/10.1007/s11771-001-0031-6