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61.
  • Airiskallio, E., et al. (creator_code:aut_t)
  • Tuning the surface chemistry of Fe-Cr by V doping
  • 2009
  • record:In_t: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 80:15
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • The reversal of the magnitudes of the bulk and surface chemical-potential differences induces the outburst of Cr on the otherwise pure Fe surface of Fe-Cr alloys. This threshold value for the Cr content is about 10 at. %. It is found that vanadium addition to Fe-Cr shifts the Cr threshold to a substantially lower value suggesting V having a positive effect on the corrosion resistance of low Cr steels. The obtained shift in the Cr threshold is shown to be connected to the change in volume of the alloy.
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62.
  • Al-Zoubi, N., et al. (creator_code:aut_t)
  • Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals
  • 2017
  • record:In_t: Philosophical Magazine. - : Taylor & Francis. - 1478-6435 .- 1478-6443. ; 97:15, s. 1243-1264
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • We scrutinise the muffin-tin approximation and the screening within the framework of the Exact Muffin-Tin Orbitals method in the case of cubic and tetragonal crystal symmetries. Systematic total energy calculations are carried out for the Bain path including the body-centred cubic and face-centred cubic structures for a set of simple and transition metals. The present converged results in terms of potential sphere radius (S) and hard sphere radius (b) are in good agreement with previous theoretical calculations. We demonstrate that for all structures considered here, potential sphere radii around and slightly larger than the average Wigner–Seitz radius (w) yield accurate total energy results whereas S values smaller than w give large errors. It is shown that for converged total energies hard spheres with radii b = 0.7–0.8w should be used for an efficient screening within real space clusters consisting typically of 70–90 lattice sites. The less efficient convergence of the total energy in the case of small hard spheres is ascribed to the delocalisation of the screened spherical waves, which leads to inaccurate interstitial overlap matrix. The above conclusions are not significantly affected by the volume of the system.
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63.
  • Al-Zoubi, Noura, et al. (creator_code:aut_t)
  • Completeness of the exact muffin-tin orbitals : application to hydrogenated alloys
  • 2010
  • record:In_t: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 81:4
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • We investigate the basis set convergence of the exact muffin-tin orbitals by monitoring the equation of state for Al, Cu, and Rh calculated in the conventional face-centered-cubic lattice (str-I) and in a face-centered-cubic lattice with one atomic and three empty sites per primitive cell (str-II). We demonstrate that three (spd) muffin-tin orbitals are sufficient to describe Al in both structures, but for str-II Cu and Rh at least five (spdfg) orbitals are needed to get converged equilibrium Wigner-Seitz radius (within <= 0.8%) and bulk modulus (<= 3.3%). We ascribe this slow convergence to the nearly spherical densities localized around the Cu and Rh atoms, which create strongly asymmetric charge distributions within the nearest cells around the empty sites. The potential sphere radius dependence of the theoretical results for structure str-II is discussed. It is shown that a properly optimized overlapping muffin-tin potential in combination with the spdfg basis yields acceptable errors in the equilibrium bulk properties. The basis set convergence is also shown on hydrogenated Sc and Sc-based alloys.
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64.
  • Al-Zoubi, Noura, et al. (creator_code:aut_t)
  • Elastic properties of 4d transition metal alloys : Values and trends
  • 2019
  • record:In_t: Computational materials science. - : ELSEVIER SCIENCE BV. - 0927-0256 .- 1879-0801. ; 159, s. 273-280
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • Using the Exact Muffin-Tin Orbitals method within the Perdew-Burke-Ernzerhof exchange-correlation approximation for solids and solid surfaces (PBEso1), we study the single crystal elastic constants of 4d transition metals (atomic number Z between 39 and 47) and their binary alloys in the body centered cubic (bcc) and face centered cubic (fcc) structures. Alloys between the first neighbors Z(Z + 1) and between the second neighbors Z(Z + 2) are considered. The lattice constants, bulk moduli and elastic constants are found in good agreement with the available experimental and theoretical data. It is shown that the correlation between the relative tetragonal shear elastic constant C-fcc'-2C(bcc)' and the structural energy difference between the fcc and bcc lattices Delta E is superior to the previously considered models. For a given crystal structure, the equiatomic Z(Z + 2) alloys turn out to have similar structural and elastic properties as the pure elements with atomic number (Z + 1). Furthermore, alloys with composition Z(1-x)(Z + 2)(x) possess similar properties as Z(1-2x)(Z + 1)(2x). The present theoretical data on the structural and the elastic properties of 4d transition metal alloys provides consistent input for coarse scale modeling of material properties.
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65.
  • Al-Zoubi, Noura, et al. (creator_code:aut_t)
  • Influence of Magnesium on hydrogenated ScAl1-xMgx alloys : a theoretical study
  • 2011
  • record:In_t: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 50:10, s. 2848-2853
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • Ab initio total energy calculations, based on the projector augmented wave method and the exact mu±n-tin orbitals method in combination with the coherent-potential approximation, are used to examine the effect of magnesium on hydrogen absorption/desorption temperature and phase stability of hydrogenated ScAl1-xMgx (0 ≤ x ≤ 0:3) alloys. According to the  experiments, ScAl1-xMgx adopts the CsCl structure, and upon hydrogen absorption it decomposes into ScH2 with CaF2 structure and Al-Mg with face centered cubic structure. Here we demonstrate that the stability field of the hydrogenated alloys depends sensitively on Mg content and on the microstructure of the decomposed system. For a given microstructure, the critical temperature for hydrogen absorption/desorption increases with Mg concentration.
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66.
  • Al-Zoubi, Noura, et al. (creator_code:aut_t)
  • Influence of manganese on the bulk properties of Fe-Cr-Mn alloys : a first-principles study
  • 2014
  • record:In_t: Physica Scripta. - : IOP Publishing. - 0031-8949 .- 1402-4896. ; 89:12, s. 125702-
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • We investigate the effect of manganese on lattice stability and magnetic moments of paramagnetic Fe-Cr-Mn steel alloys along the Bain path connecting the body-centered cubic (bcc) and face-centered cubic (fcc) structures. The calculations are carried out using the ab initio exact muffin-tin orbital method, in combination with the coherent potential approximation, and the paramagnetic phase is modeled by the disordered local magnetic moment scheme. For all Fe-Cr-Mn alloys considered here, the local magnetic moments on Fe atoms have the minimum values for the fcc structure and the maximum values for the bcc structure, whereas the local magnetic moments on Mn have almost the same value along the constant-volume Bain path. Our results show that Mn addition to paramagnetic Fe-Cr solid solution stabilizes the bcc structure. However, when considering the paramagnetic fcc phase relative to the ferromagnetic bcc ground state, then Mn turns out to be a clear fcc stabilizer, in line with observations.
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67.
  • Al-Zoubi, Noura, et al. (creator_code:aut_t)
  • Tetragonality of carbon-doped ferromagnetic iron alloys : A first-principles study
  • 2012
  • record:In_t: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 85:1, s. 014112-
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • Using density-functional theory in combination with the exact muffin-tin orbital (EMTO) method and coherent potential approximation, we investigate the alloying effect on the tetragonality of Fe-C solid solution forming the basis of steels. In order to assess the accuracy of our approach, first we perform a detailed study of the performance of the EMTO method for the Fe(16)C(1) binary system by comparing the EMTO results to those obtained using the projector augmented wave method. In the second step, we introduce different substitutional alloying elements (Al, Cr, Co, Ni) into the Fe matrix and study their impact on the structural parameters. We demonstrate that a small amount of Al, Co, and Ni enhances the tetragonal lattice ratio of Fe(16)C(1) whereas Cr leaves the ratio almost unchanged. The obtained trends are correlated with the single-crystal elastic parameters calculated for carbon-free alloys.
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68.
  • Al-Zoubi, Noura, et al. (creator_code:aut_t)
  • The bain path of paramagnetic Fe-Cr based alloys
  • 2011
  • record:In_t: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 110:1, s. 013708-
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • Employing the first-principles exact muffin-tin orbital method in combination with the coherent potential approximation, we calculated the total energy and local magnetic moments of paramagnetic Fe-Cr-M (M = Cr, Mn, Fe, Co, Ni) alloys along the tetragonal distortion (Bain) path connecting the body centered cubic (bcc) and the face centered cubic (fcc) structures. The paramagnetic phase is modeled by the disordered local magnetic moment scheme. For all alloys, the local magnetic moments on Fe atoms decrease from the maximum value corresponding to the bcc phase toward the minimum value realized for the fcc phase. Cobalt atoms have non-vanishing local magnetic moments only for tetragonal lattices with c/a < 1.30, whereas the local magnetic moments of Mn show weak crystal structure dependence. We find that Cr stabilizes the bcc lattice and increases the energy barrier as going from the bcc toward the fcc phase. Both Co and Ni favor the fcc lattice and decrease the energy barrier relative to the bcc phase. On the other hand, the tetragonal distortion around the fcc phase is facilitated by Cr and to a somewhat lesser extent also by Ni, but strongly impeded by Co. Manganese has negligible effect on the structural energy difference as well as on the energy barrier along the Bain path. Our findings on the alloying induced softening or hardening of Fe-Cr based alloys against tetragonal distortions are important for understanding the interstitial driven martensitic transformations in alloy steels.
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69.
  • Amft, Martin, et al. (creator_code:aut_t)
  • Influence of the cluster dimensionality on the binding behavior of CO and O(2) on Au(13)
  • 2012
  • record:In_t: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 136:2, s. 024312-
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • We present an ab initio density functional theory study of the binding behavior of CO and O(2) molecules to two-and three-dimensional isomers of Au(13) in order to investigate the potential catalytic activity of this cluster towards low-temperature CO oxidation. First, we scanned the potential energy surface of Au(13) and studied the effect of spin-orbit coupling on the relative stabilities of the 21 isomers we identified. While spin-orbit coupling increases the stability of the three-dimensional more than the two-dimensional isomers, the ground state structure at 0 K remains planar. Second, we systematically studied the binding of CO and O(2) molecules onto the planar and three-dimensional structures lowest in energy. We find that the isomer dimensionality has little effect on the binding of CO to Au(13). O(2), on the other hand, binds significantly to the three-dimensional isomer only. The simultaneous binding of multiple CO molecules decreases the binding energy per molecule. Still, the CO binding remains stronger than the O(2) binding. We did not find a synergetic effect due to the co-adsorption of both molecular species. On the three-dimensional isomer, we find O(2) dissociation to be exothermic with an dissociation barrier of 1.44 eV.
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70.
  • Andersson, David A., et al. (creator_code:aut_t)
  • First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride
  • 2008
  • record:In_t: Calphad. - : Elsevier BV. - 0364-5916 .- 1873-2984. ; 32:3, s. 543-565
  • swepub:Mat_researchreview_t (swepub:level_refereed_t)abstract
    • In this paper we have used a combined first principles and Calphad approach to calculate phase diagrams in the titanium-carbon-nitrogen system, with particular focus on the vacancy-induced ordering of the substoichiometric carbonitride phase, TiCxNy (x + y <= 1). Results from earlier Monte Carlo simulations of the low-temperature binary phase diagrams are used in order to formulate sublattice models for TiCxNy within the compound energy formalism (CEF) that are capable of describing both the low temperature ordered and the high-temperature disordered state. We parameterize these models using first-principles calculations and then we demonstrate how they can be merged with thermodynamic descriptions of the remaining Ti-C-N phases that are derived within the Calphad method by fitting model parameters to experimental data. We also discuss structural and electronic properties of the ordered end-member compounds, as well as short range order effects in the TiCxNy phase.
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