Formation and stability of di-transition-metal carbides TixZr1-xC, TixHf1-xC and HfxZr1-xC - Archive ouverte HAL Access content directly
Journal Articles Computational Materials Science Year : 2008

Formation and stability of di-transition-metal carbides TixZr1-xC, TixHf1-xC and HfxZr1-xC

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Abstract

We have carried out the first-principles total energy calculations, using the pseudopotential plane-waves approach based on density functional theory, within the generalized gradient approximation (GGA) for the exchange and correlation potential, to investigate the formation and stability of di-transition-metal carbides. We report total energy calculations for TixZr1-xC, TixHf1-xC, and HfxZr1-xC crystal structure over a range of composition x and we present a description of formation energies, stability and elastic properties. Our results for elastic stiffness coefficients and equilibrium volume as well as their dependence on composition were compared with experimental data and previous calculations.
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cea-00374079 , version 1 (07-04-2009)

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  • HAL Id : cea-00374079 , version 1

Cite

D. Maouche, L. Louail, Pierre Ruterana, M. Maamache. Formation and stability of di-transition-metal carbides TixZr1-xC, TixHf1-xC and HfxZr1-xC. Computational Materials Science, 2008, 44, pp.347-350. ⟨cea-00374079⟩
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