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Sökning: swepub > Johansson Börje > Refereegranskat > Isaev E.I.

  • Resultat 1-10 av 11
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  • Isaev EI, Lichtenstein AI, Vekilov YK, Smirnova EA, Abrikosov IA, Simak SI, Ahuja R, Johansson B, et al. (författare)
  • Ab initio phonon calculations for Ll(2) Ni3Al and B2NiAl
  • 2004
  • Ingår i: Solid State Communications. - 0038-1098. ; 129:12, s. 809-814
  • Tidskriftsartikel (refereegranskat)abstract
    • The phonon spectra and phonon density of states of the Ni3Al and NiAl intermetallic compounds are calculated from first principles using the linear response method in conjunction with ultrasoft pseudopotentials. The calculated phonon dispersion curves are in good agreement with available experimental results from inelastic neutron scattering.
  • Bleskov, I. D., et al. (författare)
  • Ab initio calculations of elastic properties of Ru1-xNixAl superalloys
  • 2009
  • Ingår i: Applied Physics Letters. - 0003-6951. ; 94:16
  • Tidskriftsartikel (refereegranskat)abstract
    • Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the coherent potential approximation, have been used to study the thermodynamical and elastic properties of substitutional refractory Ru1-xNixAl alloys. We have found that the elastic constants C' and C11 exhibit pronounced peculiarities near the concentration of about 40 at. % Ni, which we ascribe to electronic topological transitions. Our suggestion is supported by the Fermi surface calculations in the whole concentration range. Results of our calculations show that one can design Ru-Ni-Al alloys substituting Ru by Ni (up to 40 at. %) with almost invariable elastic constants and reduced density.
  • Isaev, E. I., et al. (författare)
  • Anomalously enhanced superconductivity and ab initio lattice dynamics in transition metal carbides and nitrides
  • 2005
  • Ingår i: Physical Review B Condensed Matter. - 0163-1829. ; 72:6, s. 4515
  • Tidskriftsartikel (refereegranskat)abstract
    • The lattice dynamics for the monocarbides and mononitrides of the early transition metals has been studied using first-principles density functional perturbation theory. It is shown that the superconductivity of transition metal carbides is directly related to anomalies in the phonon spectra which in their turn are connected to the number of valence electrons. The calculated electron-phonon interaction constants are in excellent agreement with experimental data. Superconductivity is considerably enhanced for substitutional M Cx N1-x alloys. We also predict that perfect VC in the sodium chloride structure (B1) is a superconductor with a transition temperature Tc =11.5 K. The experimental failure to sythesize some transition metal carbides and nitrides within the B1 structure is connected to their dynamical instability. © 2005 The American Physical Society.
  • Zarechnaya, E. Y., et al. (författare)
  • Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
  • 2008
  • Ingår i: Computational materials science. - Institutionen för fysik, kemi och biologi. - 0927-0256. ; 43:3, s. 522-530
  • Tidskriftsartikel (refereegranskat)abstract
    • The binding and electronic properties of monoatomic nanowires, dimers and bulk structures of Cu, Ag, Au and Ni, Pd, Pt have been studied by the projector augmented-wave method (PAW) within the density functional theory (DFT) using the local density approximation (LDA) as well as generalized gradient approximation (GGA) in both Perdew–Wang (PW91) and Perdew–Burke–Ernzerhof (PBE) parameterizations. Our results show that the formation of atomic chains is not equally plausible for all the studied elements. In agreement with experimental observations Pt and Au stand out as most likely elements to form monoatomic wires. Changes in the electronic structure and magnetic properties of metal chains at stretching are analyzed.
  • Belonoshko, A. B., et al. (författare)
  • Stability of the body-centered-tetragonal phase of Fe at high pressure : Ground-state energies, phonon spectra, and molecular dynamics simulations
  • 2006
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121. ; 74:21
  • Tidskriftsartikel (refereegranskat)abstract
    • It is well established that at a pressure of several megabars and low temperature Fe is stable in the hexagonal-close-packed (hcp) phase. However, there are indications that on heating a high-pressure hcp phase of Fe transforms to a less dense (open structure) phase. Two phases have been suggested as candidates for these high-temperature stable phases: namely, body-centered-cubic and body-centered-tetragonal (bct) phases. We performed first-principles molecular dynamics and phonon analysis of the bct Fe phase and demonstrated its dynamical instability. This allows us to dismiss the existence of the bct Fe phase under the high-pressure high-temperature conditions of the Earth's inner core.
  • Vekilov, Y. K., et al. (författare)
  • Diamagnetism in quasicrystals
  • 2005
  • Ingår i: Solid State Communications. - 0038-1098. ; 133:7, s. 473-475
  • Tidskriftsartikel (refereegranskat)
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