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• W2034005265 abstract "We make an extensive study of cohesive properties such as the enthalpy of formation Δ0H and the standard vibrational entropy 0S at 298.15 K of metal carbides MeC, Me3C2 Me2C, Me7C3, Me5C2, Me3C and Me23C6, with Me being a 3d-transition metal, Sc, Ti, V, Cr, Mn, Fe, Co and Ni. Direct and indirect experimental information is used. For systems where experimental data are lacking, we rely on interpolation and extrapolation procedures, assuming that the bonding properties vary smoothly as a function of the average number of valence electrons per atom in the compound, ne,. In 0S the atomic masses enter in such a way that they can be taken into consideration exactly, and only an appropriate averaged interatomic force constant ks needs to be estimated. The systematic variations with ne were previously noted by us in 3rd-transition metal carbides and nitrides (Fernández Guillermet and Grimvall, Phys. Rev. B40, 10,582 (1989)), and can be theoretically understood through an electron-band filling argument. That approach is considerably extended in the present work. Many of the compounds studied are metastable, i.e. the phase does not appear in the stable metal-carbon phase diagram. This fact is used as important indirect information which, together with our estimated entropy, gives limits to Δ0H of metastable carbides through CALPHAD calculations of phase diagrams. Our results are summarized in tables of the room-temperature enthalpy of formation Δ0H, the entropy Debye temperature θs, the corresponding average interatomic force constant ks and the standard vibrational entropy 0S(298.15). Δ0H is in good general agreement with predictions from Miedema's formula, with some small but significant differences. The general plcture of the cohesion in the carbides suggests important p−d bonding for Sc, Ti and V compounds, with a maximum strength for TiC, and weaker and more metallic bonding in Cr, Mn, Fe, Co and Ni carbides." @default.
• W2034005265 created "2016-06-24" @default.
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• W2034005265 date "1992-01-01" @default.
• W2034005265 modified "2023-10-11" @default.
• W2034005265 title "Cohesive properties and vibrational entropy of 3d-transition metal carbides" @default.
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• W2034005265 doi "https://doi.org/10.1016/0022-3697(92)90019-a" @default.
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