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Sökning: WFRF:(Pasturel A.)

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  • Dupin, N., et al. (författare)
  • Using first-principles results to calculate finite-temperature thermodynamic properties of the Nb-Ni mu phase in the Bragg-Williams approximation
  • 2006
  • Ingår i: Philosophical Magazine. - : Informa UK Limited. - 1478-6435 .- 1478-6443. ; 86:12, s. 1631-1641
  • Tidskriftsartikel (refereegranskat)abstract
    • Results of first-principles (FP) total energy calculations for 32 different configurations of the mu phase in the binary system Nb-Ni are used in the compound energy formalism (CEF) to model finite-temperature thermodynamic properties. A comparison with Cluster Expansion Hamiltonian-Cluster Variation Method (CEH-CVM) calculations indicates that the CEF describes temperature-dependent site occupancies as well as the CEH-CVM within the temperature range of interest for applications. This suggests that the Bragg-Williams-Gorsky approximation (BWGA) used in the CEF is sufficient to describe site occupancies and thermodynamics of the mu phase. A phase diagram is calculated using the mu phase description derived in the present work together with a previous Calphad description for the other phases of this system. The FP-CEF approach significantly improves the description of the thermodynamic properties as a function of composition compared to the Calphad procedure generally used up to now.
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  • Le Bacq, O, et al. (författare)
  • Impact on electronic correlations on the structural stability, magnetism, and voltage of LiCoPO4 battery
  • 2004
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 69:24, s. 245107-
  • Tidskriftsartikel (refereegranskat)abstract
    • We present a study of the structural stability of the lithium-orthophosphate oxide LiCoPO4 using density-functional theory within the local-density (LDA), generalized gradient and LDA+U approximation. We show that both enhanced localization and anisotropic effects provided within the LDA+U approximation are essential to reproduce the experimentally observed magnetic structure, lattice parameters, and stability of the lithiated and nonlithiated compound. Within this approximation, the intercalation voltage of 4.6 eV as well as the insulator character of the lithiated and nonlithiated compounds are recovered. Moreover, we found that the LDA+U approximation induces a strong transfer of charge from the t(2g)-like to the e(g)-like orbitals of Co as well as a significant shift of the LiPO4 band. Both effects are competing with each other and determine most of the peculiar properties of the LiCoPO4 and CoPO4 compounds.
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  • Resultat 1-4 av 4

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