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Search: WFRF:(Delczeg Lorand) > (2012)

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  • Delczeg, Lorand, et al. (author)
  • Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys
  • 2012
  • In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 85:17, s. 174101-
  • Journal article (peer-reviewed)abstract
    • Using first-principles alloy theory, we calculate the vacancy formation energies of paramagnetic face-centered-cubic (fcc) Fe-Cr-Ni alloys as a function of chemical composition. These alloys are well-known model systems for low carbon austenitic stainless steels. The theoretical predictions obtained for homogeneous chemistry and relaxed nearest-neighbor lattice sites are in line with the experimental observations. In particular, Ni is found to decrease and Cr to increase the vacancy formation energy of the ternary system. The results are interpreted in terms of effective chemical potentials. The impact of vacancy on the local magnetic properties of austenitic steel alloys is also investigated.
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2.
  • Tian, Fu-Yang, et al. (author)
  • Interlayer potentials for fcc (111) planes of Pd-Ag random alloys
  • 2012
  • In: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 63, s. 20-27
  • Journal article (peer-reviewed)abstract
    • Using ab initio alloy theory in combination with the Chen-Mobius inversion method, we obtain the interaction potentials between layers of the face centered cubic (fcc) (111) plane family for elemental Pd and Ag metals and for Pd0.5Ag0.5 random alloy. Based on the interlayer potentials, we investigate properties related to the fcc (111) planes, such as the stacking fault energy, shear elastic constant, surface energy, surface relaxations, and phonon dispersion along the fcc [111] direction. The results agree well with those obtained by fully self-consistent ab initio calculations and also with the available experimental data, indicating that the properties related to the close-packed planes are well described by the interlayer potentials.
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  • Result 1-2 of 2
Type of publication
journal article (2)
Type of content
peer-reviewed (2)
Author/Editor
Vitos, Levente (2)
Delczeg, Lorand (2)
Johansson, Börje (1)
Chen, Nan-xian (1)
Tian, Fu-Yang (1)
University
Royal Institute of Technology (2)
Uppsala University (2)
Language
English (2)
Research subject (UKÄ/SCB)
Natural sciences (2)
Year
2012 (2)Undo refine

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