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| Temperature Dependence of tom States and Physical Properties of fcc-, metastable hcp- and bcc- Cu |
| TAO Huijin; XIE Youqing; PENG Hongjian; YU Fangxin; LIU Ruifeng;LI Xiaobo |
| 中南大学材料科学与工程学院 |
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Cite this article:
TAO Huijin; XIE Youqing; PENG Hongjian; YU Fangxin; LIU Ruifeng; LI Xiaobo. Temperature Dependence of tom States and Physical Properties of fcc-, metastable hcp- and bcc- Cu. Acta Metall Sin, 2006, 42(6): 565-571 .
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Abstract Combining the One-Atom (OA) theory with Debye-Gruneisen model,
adopting the lattice stability parameters determined by CALPHAD method,
the temperature dependences of the atom states, atomic potentials and
vibrating energies, atomic volumes, bulk moduli and linear thermal
expansion coefficients of fcc- and metastable hcp- and bcc-Cu metals
in SGTE database of pure elements have been studied, and the results
show that the calculated electronic structure is accordant with that
of first principles; the electronic structures of fcc-, hcp- and bcc-Cu
are very close and the single bond radii of them are very close as well;
the order of atomic volumes of them is
Va(bcc)>Va(hcp)>Va(fcc), that of concentration of covalent electrons is
nc(fcc)>nc (hcp)>nc(bcc), that of atomic potential energies is
εp(fcc)<εp(hcp)<εp(bcc), and so the lattice stability is
δG(fcc)>δG(hcp)>δG(bcc); the increasing amplitude of atomic vibrating energy is 2 to 3 times
higher than that of potential energy during the elevation of temperature.
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Received: 05 December 2005
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