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31.
  • Li, Wei, et al. (författare)
  • Generalized stacking fault energy of gamma-Fe
  • 2016
  • Ingår i: Philosophical Magazine. - : Taylor & Francis. - 1478-6435 .- 1478-6443. ; 96:6, s. 524-541
  • Tidskriftsartikel (refereegranskat)abstract
    • We investigate the generalized stacking fault energy ( [GRAPHICS] -surface) of paramagnetic [GRAPHICS] -Fe as a function of temperature. At static condition, the face-centred cubic (fcc) lattice is thermodynamically unstable with respect to the hexagonal close-packed lattice, resulting in a negative intrinsic stacking fault energy (ISF). However, the unstable stacking fault energy (USF), representing the energy barrier along the [GRAPHICS] -surface connecting the ideal fcc and the intrinsic stacking fault positions, is large and positive. The ISF is calculated to have a strong positive temperature coefficient, while the USF decreases monotonously with temperature. According to the recent plasticity theory, the overall effect of temperature is to move paramagnetic fcc Fe from the stacking fault formation regime ( [GRAPHICS] K) towards maximum twinning ( [GRAPHICS] K) and finally to a dominating full-slip regime ( [GRAPHICS] K). Our predictions are discussed in connection with the available experimental observations.
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32.
  • Loa, I, et al. (författare)
  • Lattice Dynamics and Superconductivity in Cerium at High Pressure
  • 2012
  • Ingår i: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 108:4, s. 045502-
  • Tidskriftsartikel (refereegranskat)abstract
    • We have measured phonon dispersion relations of the high-pressure phase cerium-oC(4) (alpha phase with the alpha-uranium crystal structure) at 6.5 GPa by using inelastic x-ray scattering. Pronounced phonon anomalies are observed, which are remarkably similar to those of alpha-U. First-principles electronic structure calculations reproduce the anomalies and allow us to identify strong electron-phonon coupling as their origin. At the low-pressure end of its stability range, Ce-oC4 is on the verge of a lattice-dynamical instability and possibly a charge density wave. The superconducting transition temperatures of the fcc, oC4, and mC4 phases of Ce have been calculated, and the superconductivity observed experimentally by Wittig and Probst is attributed to the oC4 phase.
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33.
  • Mattesini, M., et al. (författare)
  • Electronic structure and optical properties of solid C-60
  • 2009
  • Ingår i: Physica. B, Condensed matter. - : Elsevier BV. - 0921-4526 .- 1873-2135. ; 404:12-13, s. 1776-1780
  • Tidskriftsartikel (refereegranskat)abstract
    • The electronic structure and the optical properties of face-centered-cubic C-60 have been investigated by using an all-electron full-potential method. Our ab initio results show that the imaginary dielectric function for high-energy values looks very similar to that of graphite, revealing close electronic structure similarities between the two systems. We have also identified the origin of different peaks in the dielectric function of fullerene by means of the calculated electronic density of states. The computed optical spectrum compares fairly well with the available experimental data for the Vis-UV absorption spectrum of solid C-60.
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36.
  • Mikhaylushkin, Arkady, et al. (författare)
  • Instability of the body-centered tetragonal phase of iron under extreme conditions
  • 2009
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:13
  • Tidskriftsartikel (refereegranskat)abstract
    • The influence of the tetragonal and orthorhombic axial distortions on the body-centered cubic (bcc) phase of Fe at extreme conditions has been studied by means of first-principles calculations. We unambigiously demonstrate that the energy minimum corresponding to the body-centered tetragonal (bct) (c/a approximate to 0.9) structure, previously found in Fe upon the axial tetragonal distortion of the bcc phase along the Bain's path under compression at zero temperature, is an artifact of the structural constraint. When the bcc structure is examined using the orthorhombic distortion involving the tetragonal distortion as a particular case, the bct (c/a approximate to 0.9) structural framework represents a saddle point between two mirrored face-centered cubic minima rather than a local minimum. Therefore we conclude that there is no ground to emphasize on possible thermal stabilization of the bct structure with a particular c/a ratio apart from the whole family of structures obtained by tetragonal, orthorhombic, or another type of axial distortions.
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39.
  • Olovsson, Weine, et al. (författare)
  • First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids
  • 2010
  • Ingår i: Journal of Electron Spectroscopy and Related Phenomena. - : Elsevier BV. - 0368-2048 .- 1873-2526. ; 178-179:C, s. 88-99
  • Tidskriftsartikel (refereegranskat)abstract
    • We present a brief overview of recent theoretical studies of the core-level binding energy shift (CLS) in solid metallic materials. The focus is on first principles calculations using the complete screening picture, which incorporates the initial (ground state) and final (core-ionized) state contributions of the electron photoemission process in X-ray photoelectron spectroscopy (XPS), all within density functional theory (DFT). Considering substitutionally disordered binary alloys, we demonstrate that on the one hand CLS depend on average conditions, such as volume and overall composition, while on the other hand they are sensitive to the specific local atomic environment. The possibility of employing layer resolved shifts as a tool for characterizing interface quality in fully embedded thin films is also discussed, with examples for CuNi systems. An extension of the complete screening picture to core-core-core Auger transitions is given, and new results for the influence of local environment effects on Auger kinetic energy shifts in fcc AgPd are presented.
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