Change search
Refine search result
1234567 1 - 50 of 448
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Rows per page
  • 5
  • 10
  • 20
  • 50
  • 100
  • 250
Sort
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
Select
The maximal number of hits you can export is 250. When you want to export more records please use the 'Create feeds' function.
  • 1. Abrikosov, I. A.
    et al.
    Olovsson, W.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Valence-band hybridization and core level shifts in random Ag-Pd alloys2001In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 8717, no 17Article in journal (Refereed)
  • 2. Ahuja, R.
    et al.
    Arwin, H.
    da Silva, A. F.
    Persson, Clas
    Osorio-Guillen, J. M.
    de Almeida, J. S.
    Araujo, C. M.
    Veje, E.
    Veissid, N.
    An, C. Y.
    Pepe, I.
    Johansson, Börje
    Electronic and optical properties of lead iodide2002In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 92, no 12, 7219-7224 p.Article in journal (Refereed)
    Abstract [en]

    The electronic properties and the optical absorption of lead iodide (PbI2) have been investigated experimentally by means of optical absorption and spectroscopic ellipsometry, and theoretically by a full-potential linear muffin-tin-orbital method. PbI2 has been recognized as a very promising detector material with a large technological applicability. Its band-gap energy as a function of temperature has also been measured by optical absorption. The temperature dependence has been fitted by two different relations, and a discussion of these fittings is given.

  • 3. Ahuja, R.
    et al.
    Dubrovinsky, L.
    Dubrovinskaia, N.
    Guillen, J. M. O.
    Mattesini, M.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Le Bihan, T.
    Titanium metal at high pressure: Synchrotron experiments and ab initio calculations2004In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 69, no 18Article in journal (Refereed)
  • 4. Ahuja, R.
    et al.
    Eriksson, O.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Electronic and optical properties of BaTiO3 and SrTiO32001In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 90, no 4, 1854-1859 p.Article in journal (Refereed)
  • 5. Ahuja, R.
    et al.
    Eriksson, O.
    Johansson, Börje
    Theoretical high-pressure studies of Cs metal2001In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 6301, no 1Article in journal (Refereed)
  • 6. Ahuja, R.
    et al.
    Eriksson, O.
    Johansson, Börje
    Theoretical study of the high-pressure orthorhombic TlI-type phase in NaBr and NaI2001In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 6309, no 9Article in journal (Refereed)
  • 7. Ahuja, R.
    et al.
    Eriksson, O.
    Wills, J. M.
    Johansson, Börje
    Electronic structure of Ti3SiC22000In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 76, no 16, 2226-2228 p.Article in journal (Refereed)
  • 8. Ahuja, R.
    et al.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Theoretical prediction of the Cmca phase in Ge under high pressure2001In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 89, no 5, 2547-2549 p.Article in journal (Refereed)
  • 9. Ahuja, R.
    et al.
    Rekhi, S.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Theoretical prediction of a phase transition in gold2001In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 6321, no 21Article in journal (Refereed)
  • 10. Ahuja, R.
    et al.
    Rekhi, S.
    Saxena, S. K.
    Johansson, Börje
    High-pressure structural phase transitions in RuO2 and its geophysical implications2001In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 62, no 11, 2035-2037 p.Article in journal (Refereed)
  • 11. Ahuja, Rajeev
    et al.
    da Silva, A. F.
    Persson, Clas
    Osorio-Guillen, J. M.
    Pepe, I.
    Jarrendahl, K.
    Lindquist, O. P. A.
    Edwards, N. V.
    Wahab, Q.
    Johansson, Börje
    Optical properties of 4H-SiC2002In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 91, no 4, 2099-2103 p.Article in journal (Refereed)
    Abstract [en]

    The optical band gap energy and the dielectric functions of n-type 4H-SiC have been investigated experimentally by transmission spectroscopy and spectroscopic ellipsometry and theoretically by an ab initio full-potential linear muffin-tin-orbital method. We present the real and imaginary parts of the dielectric functions, resolved into the transverse and longitudinal photon moment a, and we show that the anisotropy is small in 4H-SiC. The measurements and the calculations fall closely together in a wide range of energies.

  • 12.
    Ahuja, Rajeev
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Li, Sa
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje Örje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    High pressure structural transitions in Cm metal2006In: Mater Res Soc Symp Proc, 2006, 247-254 p.Conference paper (Refereed)
    Abstract [en]

    The high pressure behaviour of Cm metal is investigated theoretically using ab initio electronic structure methods. Our calculations reproduce the structural phase transitions which are obsereved in recent experiment performed by Heatman et al. [Science 309, 110 (2005)]. Calculated transition pressures are in reasonable agreement with the experimental values. Calculations performed for an antiferromagnetic state is essential to reproduce the stability of Cm-III phase. Thus, the stability of the Cm-III phase is related to the spin polarization of its 5f electrons.

  • 13.
    Ahuja, Rajeev
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Li, Sa
    Luo, Wei
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy2006In: High Pressure Research, ISSN 0895-7959, E-ISSN 1477-2299, Vol. 26, no 4, 377-381 p.Article in journal (Refereed)
    Abstract [en]

    The high-pressure behaviour of Cm and Am0.5Cm0.5 binary alloy is investigated theoretically using ab initio electronic structure methods. Our calculations reproduce the structural phase transitions, which are observed in recent experiment performed by Heathman et al. [S. Heathman, R.G. Haire, I Le Bihan et al., Science 309 110 (2005)] and Lindbaum et al. [A. Lindbaum, S. Heathman, T. Le Bihan et al., J. Phys: Condens. Matter 15 S2297 (2003)]. Calculated transition pressures are in reasonable agreement with the experimental values. Calculations performed for an antiferromagnetic state are essential to reproduce the stability of Cm-III phase.

  • 14.
    Ahuja, Rajeev
    et al.
    KTH, Superseded Departments, Materials Science and Engineering.
    Osorio-Guillen, J. M.
    de Almeida, J. S.
    Holm, B.
    Ching, W. Y.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Electronic and optical properties of gamma-Al2O3 from ab initio theory2004In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 16, no 16, 2891-2900 p.Article in journal (Refereed)
    Abstract [en]

    We report on a density functional theory calculation of the electronic structure and optical properties of gamma-Al2O3. We have made a comparison between the optical and electronic properties of the alpha and gamma phases of alumina. The calculated bulk modulus of the gamma phase is slightly lower than that of the a phase. The calculated static dielectric function and the optical constant of the gamma phase are very close to those of the alpha phase.

  • 15.
    Ahuja, Rajeev
    et al.
    KTH, Superseded Departments, Materials Science and Engineering.
    Persson, Clas
    da Silva, A. F.
    de Almeida, J. S.
    Araujo, C. M.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Optical properties of SiGe alloys2003In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 93, no 7, 3832-3836 p.Article in journal (Refereed)
    Abstract [en]

    The optical properties of Si1-xGex have been investigated theoretically using a full-potential linear muffin-tin-orbital method. We present the density-of-states as well as the real and imaginary parts of the dielectric function. The calculated dielectric function was found to be in good agreement with the spectroscopic ellipsometry measurements by J. Bahng , J. Phys.: Condens. Matter 13, 777 (2001), and we obtained a static dielectric constant of epsilon(0)=12.19+2.45x in the Si rich regime (xless than or equal to0.5).

  • 16. Airiskallio, E.
    et al.
    Nurmi, E.
    Heinonen, M. H.
    Vayrynen, I. J.
    Kokko, K.
    Ropo, M.
    Punkkinen, M. P. J.
    Pitkanen, H.
    Alatalo, M.
    Kollar, J.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    High temperature oxidation of Fe-Al and Fe-Cr-Al alloys: The role of Cr as a chemically active element2010In: Corrosion Science, ISSN 0010-938X, E-ISSN 1879-0496, Vol. 52, no 10, 3394-3404 p.Article in journal (Refereed)
    Abstract [en]

    Good high-temperature corrosion resistance of Fe-Al alloys in oxidizing environments is due to the alpha-Al2O3 film which is formed on the surface provided temperature is above 900 degrees C and the Al-content of the alloy exceeds the critical value. Ab initio calculations combined with experiments on Fe-13Al, Fe-18Al, Fe-23Al and Fe-10Cr-10Al alloys show that the beneficial effect of Cr on the oxidation resistance is significantly related to bulk effects. The comparison of experimental and calculated results indicates a clear correlation between the Fe-Cr chemical potential difference and the formation of the protective oxide scales. (C) 2010 Elsevier Ltd. All rights reserved.

  • 17. Airiskallio, E.
    et al.
    Nurmi, E.
    Heinonen, M. H.
    Vayrynen, I. J.
    Kokko, K.
    Ropo, M.
    Punkkinen, M. P. J.
    Pitkanen, H.
    Alatalo, M.
    Kollar, J.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Third element effect in the surface zone of Fe-Cr-Al alloys2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 3Article in journal (Refereed)
    Abstract [en]

    The third element effect to improve the high temperature corrosion resistance of the low-Al Fe-Cr-Al alloys is suggested to involve a mechanism that boosts the recovering of the Al concentration to the required level in the Al-depleted zone beneath the oxide layer. We propose that the key factor in this mechanism is the coexistent Cr depletion that helps to maintain a sufficient Al content in the depleted zone. Several previous experiments related to our study support that conditions for such a mechanism to be functional prevail in real oxidation processes of Fe-Cr-Al alloys.

  • 18. Airiskallio, E.
    et al.
    Nurmi, E.
    Vayrynen, I. J.
    Kokko, K.
    Ropo, M.
    Punkkinen, M. P. J.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study2014In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 92, 135-140 p.Article in journal (Refereed)
    Abstract [en]

    Iron-chromium is the base material for most of the stainless steel grades. Recently, new insights into the origins of fundamental physical and chemical characteristics of Fe-Cr based alloys have been achieved. Some of the new results are quite unexpected and call for further investigations. The present study focuses on the magnetic contribution in the atomic driving forces related to the chemical composition in Fe-Cr when alloyed with Al, Ti, V, Mn, Co, Ni, and Mo. Using the ab initio exact muffin-tin orbitals method combined with an Ising-type spin model, we demonstrate that the magnetic moment of the solute atoms with the induced changes in the magnetic moments of the host atoms form the main factor in determining the mixing energy and chemical potentials of low-Cr Fe-Cr based alloys. The results obtained in the present work are related to the designing and tuning of the microstructure and corrosion protection of low-Cr steels.

  • 19. Airiskallio, E.
    et al.
    Nurmi, E.
    Vayrynen, I. J.
    Kokko, K.
    Ropo, M.
    Punkkinen, Marko P. J.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Tuning the surface chemistry of Fe-Cr by V doping2009In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, no 15Article in journal (Refereed)
    Abstract [en]

    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.

  • 20. Al-Zoubi, N.
    et al.
    Schönecker, Stephan
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals2017In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 97, no 15, 1243-1264 p.Article in journal (Refereed)
    Abstract [en]

    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.

  • 21.
    Al-Zoubi, Noura
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Nilson, G.
    Uddeholms AB, Hagfors, Sweden.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    The bain path of paramagnetic Fe-Cr based alloys2011In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 110, no 1, 013708- p.Article in journal (Refereed)
    Abstract [en]

    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.

  • 22. Al-Zoubi, Noura
    et al.
    Li, Xiaoqing
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Schonecker, Stephan
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Uppsala, Sweden .
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Uppsala, Sweden; Wigner Research Center for Physics, Budapest, Hungary .
    Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study2014In: Physica Scripta, ISSN 0031-8949, E-ISSN 1402-4896, Vol. 89, no 12, 125702- p.Article in journal (Refereed)
    Abstract [en]

    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.

  • 23.
    Al-Zoubi, Noura
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Punkkinen, Marko Patrick John
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Completeness of the exact muffin-tin orbitals: application to hydrogenated alloys2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 4Article in journal (Refereed)
    Abstract [en]

    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.

  • 24.
    Al-Zoubi, Noura
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Punkkinen, Marko Patrick John
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Influence of Magnesium on hydrogenated ScAl1-xMgx alloys: a theoretical study2011In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 50, no 10, 2848-2853 p.Article in journal (Refereed)
    Abstract [en]

    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.

  • 25.
    Al-Zoubi, Noura
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Skorodumova, Natalia V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Medvedeva, A.
    Andersson, J.
    Nilson, G.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 1, 014112- p.Article in journal (Refereed)
    Abstract [en]

    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.

  • 26. Ambrosch-Draxl, C.
    et al.
    Korzhavyi, Pavel A.
    Uppsala University.
    Johansson, Börje
    Uppsala University.
    First-principles study of oxygen ordering in YBa2Cu3O7-x2000In: Physica. C, Superconductivity, ISSN 0921-4534, E-ISSN 1873-2143, Vol. 341, 1997-1998 p.Article in journal (Refereed)
    Abstract [en]

    We have performed first-principles calculations considering different patterns of oxygen/vacancy ordering in the Cu-O chains of YBa2Cu3O7-x. From the total-energy values we determine the effective interactions of the oxygen atoms within the basal plane by using the cluster expansion technique. Furthermore, we discuss the effect of ordering to the density of states at the Fermi level.

  • 27. Amft, Martin
    et al.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Skorodumova, Natalia V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Influence of the cluster dimensionality on the binding behavior of CO and O(2) on Au(13)2012In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 136, no 2, 024312- p.Article in journal (Refereed)
    Abstract [en]

    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.

  • 28. Andersen, T.
    et al.
    Keller, O.
    Hubner, W.
    Johansson, Börje
    Spin and diamagnetism in linear and nonlinear optics2004In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 70, no 4Article in journal (Refereed)
  • 29. Andersen, T.
    et al.
    Keller, O.
    Hubner, W.
    Johansson, Börje
    Spin response in nonlocal nonlinear optics2004In: Physics Letters A, ISSN 0375-9601, E-ISSN 1873-2429, Vol. 320, no 06-maj, 465-470 p.Article in journal (Refereed)
  • 30.
    Andersson, David A.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride2008In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 32, no 3, 543-565 p.Article in journal (Refereed)
    Abstract [en]

    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.

  • 31.
    Andersson, David A.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Thermodynamics of structural vacancies in titanium monoxide from first principles calculations2005In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 71, no 14, 144101- p.Article in journal (Refereed)
    Abstract [en]

    The structure, stability and electronic properties of the low oxygen oxides of titanium, TiOx with 1/3 <= x <= 3/2, have been studied by means of accurate first-principles calculations. In both stoichiometric and nonstoichiometric TiO there are large fractions of vacant lattice sites. These so-called structural vacancies are essential for understanding the properties and phase stability of titanium oxides. Structures with an ordered arrangement of vacancies were treated with a plane wave pseudo-potential method, while calculations for structures with disordered vacancies were performed within the framework of the Korringa-Kohn-Rostoker Green's function technique. The relaxed structural parameters in general compare well with experimental data, though some discrepancies exist for stoichiometric TiO in the ideal B1 structure, i.e., without any vacancies. The equation of state as well as the elastic properties are also derived. A monoclinic, vacancy-containing, structure of stoichiometric TiO is confirmed to be stable at low temperature and pressure. Experimentally a transition from a stoichiometric cubic structure with disordered vacancies to the ideal B1 structure without any vacancies has been observed at high pressure. It is discussed how this experimental observation relates to the present theoretical results for defect-containing and defect-free TiO.

  • 32.
    Andersson, David A.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Simak, S. I.
    Skorodumova, N. V.
    Abrikosov, I. A.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Modeling of Ce2, Ce2O3 ,and CeO2-x in the LDA+U formalism2007In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 75, no 3, 035109- p.Article in journal (Refereed)
    Abstract [sv]

    The electronic structure and thermodynamic properties of CeO2 and Ce2O3 have been studied from first principles by the all-electron projector-augmented-wave (PAW) method, as implemented in the ab initio total-energy and molecular-dynamics program VASP (Vienna ab initio simulation package). The local density approximation (LDA)+U formalism has been used to account for the strong on-site Coulomb repulsion among the localized Ce 4f electrons. We discuss how the properties of CeO2 and Ce2O3 are affected by the choice of U as well as the choice of exchange-correlation potential, i.e., the local density approximation or the generalized gradient approximation. Further, reduction of CeO2, leading to formation of Ce2O3 and CeO2-x, and its dependence on U and exchange-correlation potential have been studied in detail. Our results show that by choosing an appropriate U it is possible to consistently describe structural, thermodynamic, and electronic properties of CeO2, Ce2O3, and CeO2-x, which enables modeling of redox processes involving ceria-based materials.

  • 33.
    Andersson, David A.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Simak, S. I.
    Skorodumova, N. V.
    Abrikosov, I. A.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Redox properties of CeO2-MO2 MO2 (M=Ti, Zr, Hf or Th) solid solutions from first principles calculations2007In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 90, no 3, 031909- p.Article in journal (Refereed)
    Abstract [en]

    The authors have used density functional theory calculations to investigate how the redox thermodynamics and kinetics of CeO2 are influenced by forming solid solutions with TiO2, ZrO2, HfO2, and ThO2. Reduction is facilitated by dissolving TiO2 (largest improvement), HfO2, or ZrO2 (least improvement), while ThO2 makes reduction slightly more difficult. The migration barrier is much lower in the neighborhood of a Ti (largest decrease), Hf, or Zr (least decrease), while the binding energy of solute ions and vacancies increases in the same sequence. They rationalize the properties of ceria solid solutions in terms of defect cluster relaxations.

  • 34.
    Andersson, David A.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Simak, S. I.
    Skorodumova, N. V.
    Abrikosov, I. A.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Theoretical study of CeO(2) doped with tetravalent ions2007In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 76, no 7, 174119- p.Article in journal (Refereed)
    Abstract [en]

    We have used density functional theory calculations within the LDA+U formulation to investigate how small amounts of dissolved SiO2, GeO2, SnO2, or PbO2 affect the redox thermodynamics of ceria (CeO2). Compared to pure ceria, reduction is facilitated and the reducibility increases in the sequence of CeO2-SnO2, CeO2-GeO2, and CeO2-SiO2, which correlates with the decrease of the ionic radii of the solutes. For low solute concentrations, there is an inverse relation between high reducibility and the solution energy of tetravalent solutes. CeO2-PbO2 is unique in the sense that the initial reduction occurs by Pb(IV)double right arrow Pb(II) instead of the usual Ce(IV)double right arrow Ce(III) reaction. Among the investigated ceria compounds, CeO2-PbO2 has the lowest reduction energy and rather low solution energy. We have studied how the solution and reduction energies depend on the concentration of Si, Ge, Sn, Pb, Ti, Zr, Hf, and Th solute ions. While the solution energy increases monotonously with concentration, the reduction energy first decreases, as compared to pure ceria (except for Th, which exhibits a small increase), and with further increase of solute concentration, it either remains almost constant (Zr, Hf, and Th) or slightly increases (Ti, Si, Ge, and Sn).

  • 35.
    Andersson, David A.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Simak, Sergei I.
    Skorodumova, Natalia V.
    Abrikosov, Igor A.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Optimization of ionic conductivity in doped ceria2006In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 103, no 10, 3518-3521 p.Article in journal (Refereed)
    Abstract [en]

    Oxides with the cubic fluorite structure, e.g., ceria (CeO2), are known to be good solid electrolytes when they are doped with cations of lower valence than the host cations. The high ionic conductivity of doped ceria makes it an attractive electrolyte for solid oxide fuel cells, whose prospects as an environmentally friendly power source are very promising. In these electrolytes, the current is carried by oxygen ions that are transported by oxygen vacancies, present to compensate for the lower charge of the dopant cations. Ionic conductivity in ceria is closely related to oxygen-vacancy formation and migration properties. A clear physical picture of the connection between the choice of a dopant and the improvement of ionic conductivity in ceria is still lacking. Here we present a quantum-mechanical first-principles study of the influence of different trivalent impurities on these properties. Our results reveal a remarkable correspondence between vacancy properties at the atomic level and the macroscopic ionic conductivity. The key parameters comprise migration barriers for bulk diffusion and vacancy-dopant interactions, represented by association (binding) energies of vacancy-dopant clusters. The interactions can be divided into repulsive elastic and attractive electronic parts. In the optimal electrolyte, these parts should balance. This finding offers a simple and clear way to narrow the search for superior dopants and combinations of dopants. The ideal dopant should have an effective atomic number between 61 (Pm) and 62 (Sm), and we elaborate that combinations of Nd/Sm and Pr/Gd show enhanced ionic conductivity, as compared with that for each element separately.

  • 36.
    Apazidis, Nicholas
    et al.
    KTH, Superseded Departments, Mechanics.
    Lesser, M. B.
    Tillmark, Nils
    KTH, Superseded Departments, Mechanics.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    An experimental and theoretical study of converging polygonal shock waves2002In: Shock Waves, ISSN 0938-1287, E-ISSN 1432-2153, Vol. 12, no 1, 39-58 p.Article in journal (Refereed)
    Abstract [en]

    An experimental investigation was carried out to explore the possibility of producing converging polygonal shocks in an essentially two-dimensional cavity. Previous calculations by Apazidis and Lesser (1996) suggested that such configurations could be produced by reflecting a cylindrical outgoing shock from a smoothly altered circular boundary, the alteration having n-gonal symmetry. In the experiments the outgoing shock was produced by a spark discharge which yielded shocks in the Mach number range from 1.1 to 1.7 at a radius just prior to the reflection. Polygonal shocks were observed as predicted by using a modified form of geometrical shock dynamics, derived in the above paper. In addition, the modified theory was used to calculate the results of an experiment carried out by Sturtevant and Kulkarny (1976). The results of the numerical calculations were found to be in substantial agreement with both experiments, suggesting that the modifications in geometrical shock dynamics for non-uniform flow ahead of an advancing shock are useful in the case of shock focusing. The experiment. also showed that the polygonal shapes were stable in the examined range of shock Mach numbers. a result that may be of importance for a number of practical situations in which shock focusing is present.

  • 37. Arapan, S. C.
    et al.
    Korepov, S. V.
    Liberman, M. A.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Conductance of a disordered double quantum wire in a magnetic field: Boundary roughness scattering2003In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 67, no 11Article in journal (Refereed)
  • 38. Arapan, S. C.
    et al.
    Korepov, S. V.
    Liberman, M. A.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Effect of the boundary roughness on the conductance of double quantum wire in a magnetic field2003In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 64, no 2, 239-245 p.Article in journal (Refereed)
  • 39.
    Araujo, C. Moysés
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Engineering Material Physics.
    Kapilashrami, Mukes
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Engineering Material Physics.
    Jun, Xu
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Engineering Material Physics.
    Jayakumar, Onattu D.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Engineering Material Physics.
    Nagar, Sandeep
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Engineering Material Physics.
    Wu, Yan
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Engineering Material Physics.
    Århammar, Cecilia
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Belova, Lyubov
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Engineering Material Physics.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Gehring, Gillian A.
    Rao, K. Venkat
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Engineering Material Physics.
    Room temperature ferromagnetism in pristine MgO thin films2010In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 96, no 23Article in journal (Refereed)
    Abstract [en]

    Robust ferromagnetic ordering at, and well above room temperature is observed in pure transparent MgO thin films (<170 nm thick) deposited by three different techniques. Careful study of the wide scan x-ray photoelectron spectroscopy rule out the possible presence of any magnetic contaminants. In the magnetron sputtered films, we observe magnetic phase transitions as a function of film thickness. The maximum saturation magnetization of 5.7 emu/cm(3) is measured on a 170 nm thick film. The films above 500 nm are found to be diamagnetic. Ab initio calculations suggest that the ferromagnetism is mediated by cation vacancies.

  • 40.
    Baykov, Vitaly
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Jerlerud Perez, Rosa
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Sundman, Bo
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Structural stability of intermetallic phases in the Zr-Sn system2006In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 55, no 5, 485-488 p.Article in journal (Refereed)
    Abstract [en]

    A thermodynamic description of the intermetallic compounds in the Zr-Sn binary system has been obtained using total energy calculations by means of the Vienna ab initio simulation package. Our calculations show that hexagonal compounds Zr5Sn4 and Zr5Sn3 are the most stable phases in the Zr-Sn binary system. Their high stability is found to be due to hybridization of the Sn 5p with Zr 4d electronic states. Based on the calculated energies, the conclusion is made that Zr substitution on the Sri sites takes place in the Zr4Sn phase, which accounts for the unusual stoichiometry of this Cr3Si structure type compound.

  • 41.
    Baykov, Vitaly
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Diffusion of Interstitial Mn in the Dilute Magnetic Semiconductor (Ga,Mn)As: The Effect of a Charge State2008In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 101, no 17, 177204- p.Article in journal (Refereed)
    Abstract [en]

    Migration barriers for diffusion of interstitial Mn in the dilute magnetic semiconductor (Ga,Mn)As are studied using first-principles calculations. The diffusion pathway goes through two types of interstitial sites: As coordinated and Ga coordinated. The energy profile along the path is found to depend on the ratio of concentrations between substitutional and interstitial Mn in GaAs. Two regions of distinctly different behavior, corresponding to n-type and p-type (Ga,Mn)As, are identified. The difference in mobility is a reflection of the change in the charge state of Mn interstitials (double donors) that occurs in the presence of substitutional Mn impurities (acceptors). In addition, substitutional Mn impurities are shown to act as traps for interstitial Mn. The effective migration barrier for the positively doubly charged Mn interstitials in p-type (Ga,Mn)As is estimated to vary from 0.55 to about 0.95 eV.

  • 42.
    Baykov, Vitaly
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Smirnova, E. A.
    Department of Theoretical Physics of Steel and Alloys, Moscow.
    Abrikosov, I. A.
    Department of Physics and Measurement Technology, Linköping University.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Magnetic properties of 3d impurities in GaAs2007In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 310, no 2, 2120-2122 p.Article in journal (Refereed)
    Abstract [en]

    Electronic structure, thermodynamic, and magnetic properties of 3d-transition metal (TM) impurities in GaAs have been studied from first principles using Green's function approach. The studied TM impurities (V, Cr, Mn, and Fe) are found to form substitutional alloys on the Ga sublattice. The possibility of raising the Curie temperature TC in (GaMn) As by co-doping it with Cr impurities was examined on the basis of total energy difference between the disordered local moment (DLM) and the ferromagnetically ordered (FM) spin configurations. The calculated Curie temperature and magnetic moment have maxima for GaAs doped with Cr and Mn. The magnetic properties of Mn-doped GaAs are shown to be more sensitive to antisite As defects than those of Cr-doped GaAs. However, the Cr impurities are sensitive to the presence of acceptor defects, such as vacancies on the Ga sublattice. The investigation of the electronic structure of pseudo-ternary alloys (Ga(1-x-y)MnxCry) As has shown a mutual compensation of Mn and Cr impurities. Therefore, in order to reach the highest critical temperature, GaAs has to be separately doped with Cr or Mn impurities. The GaAs doped with Fe is found to be non-ferromagnetic.

  • 43. Belonoshko, Anatoly B.
    et al.
    Ahuja, R.
    Eriksson, O.
    Johansson, Börje
    Quasi ab initio molecular dynamic study of Cu melting2000In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 61, no 6, 3838-3844 p.Article in journal (Refereed)
    Abstract [en]

    We have investigated the melting of Cu theoretically by means of a molecular dynamic method employing the Sutton-Chen model for the interatomic interaction. This interaction has been fitted to reproduce results from first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital method for the bcc, fee, hcp, and liquid configurations. No experimental data were used to tune the potential. A large number of properties including equation of state, melting temperature, high-pressure melting curve, change of volume and entropy at melting, liquid structure, diffusion coefficient in liquid, and vacancy formation energy are all in good agreement with experimental data. Inclusion of the full potential energy of a liquid configuration in the fitting procedure is critical for obtaining good agreement with experiment. Different ways to calculate the melting transition are shown to produce very different results. The use of a large number of particles in combination with the solid-liquid interface as an initial configuration in the simulation is essential in order to obtain the correct melting temperatures.

  • 44. Belonoshko, Anatoly B.
    et al.
    Ahuja, R.
    Johansson, Börje
    Mechanism for the kappa-Al2O3 to the alpha-Al2O3 transition and the stability of kappa-Al2O3 under volume expansion2000In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 61, no 5, 3131-3134 p.Article in journal (Refereed)
    Abstract [en]

    The kappa-Al2O3 metastable phase is an important material for producing cutting tools. However, at temperatures above 1000 K the kappa phase transforms into the stable modification alpha-Al2O3. We have investigated mechanisms for this transformation by means of molecular dynamic simulations using pair potentials. We have found that for the temperature range above 1000 K the mean square displacement of the atoms at the free surface changes its behavior drastically. Since, as was calculated, all other possible driving mechanisms of the phase transition such as pressure and/or temperature without a free surface are not sufficient to cause the transition, the free surface is the major factor initiating the unwanted transition. To hinder the transition one has to slow down the diffusion at the free surface. As an alternative to chemical vapor deposition of thin films of kappa-Al2O3 phase at surfaces of cutting tools, it is found that it is thermodynamically possible to obtain kappa-Al2O3 in a stable phase at a volume expansion of the alpha-Al2O3 phase at a negative pressure of about - 40 kbar.

  • 45. Belonoshko, Anatoly B.
    et al.
    Ahuja, R.
    Johansson, Börje
    Molecular dynamics of LiF melting2000In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 61, no 18, 11928-11935 p.Article in journal (Refereed)
    Abstract [en]

    We performed molecular-dynamics simulations of the melting and/or freezing of LiF. The simulations were done using the Tosi-Fumi model and our own model of interatomic interactions. The latter was verified by ab initio calculations of the equation of state for LiF. We show that the recent molecular-dynamics calculations by Boehler and co-workers are not adequate and their model for the interactions is not capable of providing melting temperatures in agreement with experiment. Our calculated pressure dependence of the melting temperatures gives valuable information. We found that the B1-B2 transition in LiF at around 1 Mbar removes the discrepancy between the diamond-anvil cell and shockwave melting temperatures. An explanation of the controversy between low and high melting temperatures obtained from diamond-anvil cell experiments is suggested.

  • 46. Belonoshko, Anatoly B.
    et al.
    Ahuja, R.
    Johansson, Börje
    Quasi - Ab initio molecular dynamic study of Fe melting2000In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 84, no 16, 3638-3641 p.Article in journal (Refereed)
    Abstract [en]

    We have investigated the melting of hcp Fe at high pressure by employing molecular dynamics simulations in conjunction with the full potential linear muffin tin orbital method. Apart from being of fundamental value. the melting of iron at high pressure is also important for our understanding of the Earth. The subject of iron melting at high pressures is controversial. The experimental data for the iron melting temperature can be separated into two regions. low and high. Here we present an ab initio simulated iron melting curve which is in agreement with the low temperatures at lower pressures, but is in excellent agreement with the high-mostly shockwave-temperatures at high pressure. A comparison with available data lends support to the presented iron melting curve.

  • 47.
    Belonoshko, Anatoly B.
    et al.
    KTH, Superseded Departments, Physics.
    Ahuja, Rajeev
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Molecular dynamics study of melting and fcc-bcc transitions in Xe2001In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 8716, no 16, art. no.-165505 p.Article in journal (Refereed)
    Abstract [en]

    We have investigated the phase diagram of Xe over a wide pressure-temperature range by molecular dynamics. The calculated melting curve is in good agreement with earlier experimental data. At a pressure of around 25 GPa and a temperature of about 2700 K we find a triple fcc-bcc liquid point. The calculated fcc-bcc boundary is in nice agreement with the experimental points, which, however, were interpreted as melting. This finding suggests that the transition from close-packed to bcc structure might be more common at high pressure and high temperature than was previously anticipated.

  • 48.
    Belonoshko, Anatoly B.
    et al.
    KTH, Superseded Departments, Physics.
    Ahuja, Rajeev
    KTH, Superseded Departments, Materials Science and Engineering.
    Johansson, Börje
    KTH, Superseded Departments, Materials Science and Engineering.
    Stability of the body-centred-cubic phase of iron in the Earth's inner core2003In: Nature, ISSN 0028-0836, E-ISSN 1476-4687, Vol. 424, no 6952, 1032-1034 p.Article in journal (Refereed)
    Abstract [en]

    Iron is thought to be the main constituent of the Earth's core(1), and considerable efforts(2-14) have therefore been made to understand its properties at high pressure and temperature. While these efforts have expanded our knowledge of the iron phase diagram, there remain some significant inconsistencies, the most notable being the difference between the 'low' and 'high' melting curves(15). Here we report the results of molecular dynamics simulations of iron based on embedded atom models fitted to the results of two implementations of density functional theory. We tested two model approximations and found that both point to the stability of the body-centred-cubic (b.c.c.) iron phase at high temperature and pressure. Our calculated melting curve is in agreement with the 'high' melting curve, but our calculated phase boundary between the hexagonal close packed (h. c. p.) and b.c.c. iron phases is in good agreement with the 'low' melting curve. We suggest that the h.c.p.-b.c.c. transition was previously misinterpreted as a melting transition, similar to the case of xenon(16-18), and that the b.c.c. phase of iron is the stable phase in the Earth's inner core.

  • 49.
    Belonoshko, Anatoly B.
    et al.
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Burakovsky, L.
    Chen, S. P.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Mikhaylushkin, A. S.
    Preston, D. L.
    Simak, S. I.
    Swift, D. C.
    Molybdenum at high pressure and temperature: Melting from another solid phase2008In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 100, no 13Article in journal (Refereed)
    Abstract [en]

    The Gibbs free energies of bcc and fcc Mo are calculated from first principles in the quasiharmonic approximation in the pressure range from 350 to 850 GPa at room temperatures up to 7500 K. It is found that Mo, stable in the bcc phase at low temperatures, has lower free energy in the fcc structure than in the bcc phase at elevated temperatures. Our density-functional-theory-based molecular dynamics simulations demonstrate that fcc melts at higher than bcc temperatures above 1.5 Mbar. Our calculated melting temperatures and bcc-fcc boundary are consistent with the Mo Hugoniot sound speed measurements. We find that melting occurs at temperatures significantly above the bcc-fcc boundary. This suggests an explanation of the recent diamond anvil cell experiments, which find a phase boundary in the vicinity of our extrapolated bcc-fcc boundary.

  • 50.
    Belonoshko, Anatoly B.
    et al.
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Derlet, P. M.
    Mikhaylushkin, A. S.
    Simak, S. I.
    Hellman, O.
    Burakovsky, L.
    Swift, D. C.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Quenching of bcc-Fe from high to room temperature at high-pressure conditions: a molecular dynamics simulation2009In: New Journal of Physics, ISSN 1367-2630, E-ISSN 1367-2630, Vol. 11Article in journal (Refereed)
    Abstract [en]

    The new high-temperature (T), high-pressure (P), body-centered cubic (bcc) phase of iron has probably already been synthesized in recent diamond anvil cell (DAC) experiments (Mikhaylushkin et al 2007 Phys. Rev. Lett. 99 165505). These DAC experiments on iron revealed that the high-PT phase on quenching transforms into a mixture of close-packed phases. Our molecular dynamics simulation and structural analysis allow us to provide a probable interpretation of the experiments. We show that quenching of the high-PT bcc phase simulated with the embedded-atom model also leads to the formation of the mixture of close-packed phases. Therefore, the assumption of the stability of the high-PT bcc iron phase is consistent with experimental observation.

1234567 1 - 50 of 448
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf