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- W2094780431 abstract "Using the full potential-linearised-muffin-tin-orbitals (FP-LMTO) method, we have studied the structural properties and the thermodynamic stability of the AlB2 (C32) type-structure, so-called omega (Ω) phase, of Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd and Ag. The equilibrium volume, lattice parameters, interatomic distances, and density-of-electron-states at the Fermi level of the stable or metastable Ω phase of these elements are reported, and compared with those for the respective bcc phase. The zero kelvin energy difference between Ω and bcc is determined as a function of the number of electrons per atom. The energetics of the bcc→Ω phase transition in Y, Zr and Nb is studied by calculation, and a renewed contact is established with the Ho, Fu and Harmon picture of this transition, which is based on the softening of the 2/3 [1,1,1] longitudinal phonon mode of the bcc phase." @default.
- W2094780431 created "2016-06-24" @default.
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- W2094780431 date "1999-07-01" @default.
- W2094780431 modified "2023-09-26" @default.
- W2094780431 title "Theoretical study of the structural properties and thermodynamic stability of the omega phase in the 4d-transition series" @default.
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- W2094780431 doi "https://doi.org/10.1016/s0925-8388(99)00161-9" @default.
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