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Träfflista för sökning "WFRF:(Abrikosov I.A.) srt2:(2005-2009)"

Sökning: WFRF:(Abrikosov I.A.) > (2005-2009)

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  • Abrikosov, I. A., et al. (författare)
  • Correlation between electronic structure, magnetism and physical properties of Fe-Cr alloys : Ab initio modeling
  • 2008
  • Ingår i: MATERIALS ISSUES FOR GENERATION IV SYSTEMS. - Dordrecht : Springer Netherlands. ; , s. 153-168
  • Konferensbidrag (refereegranskat)abstract
    • We review recent developments in the field of ab initio electronic structure theory and its application for studies of phase stability of alloy systems. Basic ideas behind state-of-the-art techniques for first-principles theoretical simulations of the phase stabilities and properties of intermetallic compounds and alloys based on the density functional theory are outlined. We concentrate on methods that allow for an efficient treatment of disorder effects, and illustrate their predictive power for the case of Fe-Cr system. We show that in the ferromagnetic alloys there are peculiarities of the mixing enthalpy in the low-Cr region in the bee phase. Thus the stability of the Cr containing steels stems from the negative mixing enthalpy at low concentrations of chromium. We explain the effect by the strong concentration dependence of the interatomic interactions in Fe-Cr system.
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  • Vitos, Levente, et al. (författare)
  • Coherent potential approximation within the exact muffin-tin orbitals theory
  • 2005
  • Ingår i: COMPLEX INORGANIC SOLIDS: STRUCTURAL, STABILITY, AND MAGNETIC PROPERTIES OF ALLOYS. - Boston, MA : Springer US. - 0387248110 ; , s. 339-352
  • Konferensbidrag (refereegranskat)abstract
    • An implementation of the coherent potential approximation (CPA) is carried out within the frameworks of the exact muffin-tin orbitals (EMTO) theory. During the self-consistent iterations the Poisson equation is solved using the spherical cell approximation, and the charge transfer between alloy components is treated within the screened impurity model. The total energy is calculated using the full charge density (FCD) technique. The FCD-EMTO-CPA method is suitable for accurate determination of the electronic structure and total energy of completely random alloys with a substitutional disorder on any kind of underlying crystal lattice. The accuracy of the method is demonstrated through test calculations performed on face centered cubic (f cc), body centered cubic (bcc), and hexagonal close packed (hcp) Cu-Zn binary alloys.
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  • Resultat 1-9 av 9

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