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Träfflista för sökning "WFRF:(Belonoshko Anatoly B.) srt2:(2005-2009)"

Sökning: WFRF:(Belonoshko Anatoly B.) > (2005-2009)

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1.
  • Koci, L., et al. (författare)
  • Simulation of shock-induced melting of Ni using molecular dynamics coupled to a two-temperature model
  • 2006
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 74:1
  • Tidskriftsartikel (refereegranskat)abstract
    • Using nonequilibrium molecular dynamics (MD) simulations we study shock-induced melting in Ni with an embedded atom method (EAM). Dynamic melting is probed by the pair correlation function, and we find a melting lattice temperature of T-melt=6400 +/- 300 K for a melting pressure of P-melt=275 +/- 10 GPa. When a combined MD+TTM (two-temperature model) approach is used to include electronic heat conduction and electron-phonon coupling, P-melt and T-melt change. For a given pressure, the temperature behind the shock decreases due to electronic heat diffusion into the cold, unshocked material. This cooling of the material behind the shock slightly increases the melting pressure compared to simulations without electronic heat conduction and electron-phonon coupling. The decrease in the temperature behind the shock front is enhanced if the electron-phonon coupling is artificially made larger. We also explore the feasibility of using x-ray diffraction to detect melting.
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2.
  • Asker Göransson, Christian, et al. (författare)
  • First-principles solution to the problem of Mo lattice stability
  • 2008
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 77:22
  • Tidskriftsartikel (refereegranskat)abstract
    • The energy differences between the ground state body-centered structure and closed-packed face-centered structure for transition metals in the middle of the series show unusually large disagreements when they are obtained by the thermochemical approach based on the analysis of experimental data or by first-principles electronic structure calculations. Considering a typical example, the lattice stability of Mo, we present a solution to this long-standing problem. We carry out ab initio molecular dynamics simulations for the two phases at high temperature and show that the configurational energy difference approaches the value derived by means of the thermochemical approach. The main contribution to the effect comes from the modification of the canonical band structure due to anharmonic thermal motion at high temperature.
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3.
  • Belonoshko, Anatoly B., et al. (författare)
  • Ab initio equation of state for the body-centered-cubic phase of iron at high pressure and temperature
  • 2008
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 78:10
  • Tidskriftsartikel (refereegranskat)abstract
    • The solid inner core of the Earth consists mostly of iron. There is accumulating evidence that, at the extreme pressures and temperatures of the deep Earth interior, iron stabilizes in the body-centered-cubic phase. However, experimental study of iron at those conditions is very difficult at best. We demonstrate that our ab initio approach is capable of providing volumetric data on iron in very good agreement with experiment at low temperature and high pressure. Since our approach treats high-temperature effects explicitly, this allows us to count on similar precision also at high temperature and high pressure. We perform ab initio molecular-dynamics simulations at a number of volume-temperature conditions and compute the corresponding pressures. These points are then fitted with an equation of state. A number of parameters are computed and compared with existing data. The obtained equation of state for high pressure and temperature nonmagnetic body-centered-cubic phase allows the computation of properties of iron under extreme conditions of the Earth's inner core.
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4.
  • Belonoshko, Anatoly B., et al. (författare)
  • Elastic anisotropy of Earth's inner core
  • 2008
  • Ingår i: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 319:5864, s. 797-800
  • Tidskriftsartikel (refereegranskat)abstract
    • Earth's solid- iron inner core is elastically anisotropic. Sound waves propagate faster along Earth's spin axis than in the equatorial plane. This anisotropy has previously been explained by a preferred orientation of the iron alloy hexagonal crystals. However, hexagonal iron becomes increasingly isotropic on increasing temperature at pressures of the inner core and is therefore unlikely to cause the anisotropy. An alternative explanation, supported by diamond anvil cell experiments, is that iron adopts a body- centered cubic form in the inner core. We show, by molecular dynamics simulations, that the body- centered cubic iron phase is extremely anisotropic to sound waves despite its high symmetry. Direct simulations of seismic wave propagation reveal an anisotropy of 12%, a value adequate to explain the anisotropy of the inner core.
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5.
  • Belonoshko, Anatoly B., et al. (författare)
  • High-pressure melting of MgSiO3
  • 2005
  • Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 94:19
  • Tidskriftsartikel (refereegranskat)abstract
    • The melting curve of MgSiO3 perovskite has been determined by means of ab initio molecular dynamics complemented by effective pair potentials, and a new phenomenological model of melting. Using first principles ground state calculations, we find that the MgSiO3 perovskite phase transforms into post perovskite at pressures above 100 GPa, in agreement with recent theoretical and experimental studies. We find that the melting curve of MgSiO3, being very steep at pressures below 60 GPa, rapidly flattens on increasing pressure. The experimental controversy on the melting of the MgSiO3 perovskite at high pressures is resolved, confirming the data by Zerr and Boehler.
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6.
  • Belonoshko, Anatoly B., et al. (författare)
  • Melting and critical superheating
  • 2006
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 73:1
  • Tidskriftsartikel (refereegranskat)abstract
    • Two mechanisms of melting are known, heterogeneous, where melting starts at surfaces, and homogeneous, where the liquid nucleates in the bulk crystal. If melting occurs homogeneously, a crystal can be superheated significantly above its melting temperature (T-m). At present, the physical meaning of the limit of superheating (T-LS) is unknown. We demonstrate, by molecular dynamics simulations, that the total energy of a solid at T-LS is equal to the total energy of its liquid at T-m at the same volume. In the high pressure limit T-LS and T-m are connected by the constant k(AB)=ln 2/3 via the relation k(AB)=T-LS/T-m-1.
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7.
  • Belonoshko, Anatoly B., et al. (författare)
  • Melting of Fe and Fe0.9375Si0.0625 at Earth's core pressures studied using ab initio molecular dynamics
  • 2009
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:22
  • Tidskriftsartikel (refereegranskat)abstract
    • The issue of melting of pure iron and iron alloyed with lighter elements at high pressure is critical to the physics of the Earth. The iron melting curve in the relevant pressure range between 3 and 4 Mbar is reasonably well established from the theoretical point of view. However, so far no one attempted a direct atomistic simulation of iron alloyed with light elements. We investigate here the impact of alloying the body-centered cubic (bcc) Fe with Si. We simulate melting of the bcc Fe and Fe0.9375Si0.0625 alloy by ab initio molecular dynamics. The addition of light elements to the hexagonal-close-packed (hcp) iron is known to depress its melting temperature (T-m). We obtain, in marked contrast, that alloying of bcc Fe with Si does not lead to T-m depression; on the contrary, the T-m slightly increases. This suggests that if Si is a typical impurity in the Earth's inner core, then the stable phase in the core is bcc rather than hcp.
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8.
  • Belonoshko, Anatoly B., et al. (författare)
  • Molybdenum at High Pressure and Temperature : Melting from Another Solid Phase
  • 2008
  • Ingår i: Physical review letters / publ. by the American Physical Society. ; 100:13, s. 135701-
  • Tidskriftsartikel (refereegranskat)abstract
    •  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.
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9.
  • Belonoshko, Anatoly B., et al. (författare)
  • Quenching of bcc-Fe from high to room temperature at high-pressure conditions : a molecular dynamics simulation
  • 2009
  • Ingår i: New Journal of Physics. - : IOP Publishing. - 1367-2630. ; 11
  • Tidskriftsartikel (refereegranskat)abstract
    • 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.
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10.
  • Belonoshko, Anatoly B., et al. (författare)
  • Shock wave propagation in dissociating low-Z liquids : D-2
  • 2005
  • Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 122:12
  • Tidskriftsartikel (refereegranskat)abstract
    • We present direct molecular dynamics simulations of shock wave propagation in liquid deuterium for a wide range of impact velocities. The calculated Hugoniot is in perfect agreement with the gas-gun data as well as with the most recent experimental data. At high impact velocities we observe a smearing of the shock wave front and propagation of fast dissociated molecules well ahead of the compressed region. This smearing occurs due to the fast deuterium dissociation at the shock wave front. The experimental results are discussed in view of this effect.
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11.
  • Belonoshko, Anatoly 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 .- 1550-235X. ; 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.
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12.
  • Belonoshko, Anatoly B., et al. (författare)
  • Thermal regimes of passivative oxide film formation on Al surface : Theoretical and experimental study
  • 2006
  • Ingår i: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 600:20, s. 4796-4800
  • Tidskriftsartikel (refereegranskat)abstract
    • We report results of ab initio molecular dynamics simulations of an Al surface exposed to an oxygen atmosphere. The results, supported by experiments performed in this study, demonstrate that the Al surface, by reacting with the oxygen molecules, can be heated above melting temperature and transformed into a liquid. This process is potentially capable of creating an amorphous corrosion scale which might possess an enhanced resistance to deterioration.
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13.
  • Belonoshko, Anatoly B. (författare)
  • Triple fcc-bcc-liquid point on the Xe phase diagram determined by the N-phase method
  • 2008
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 78:17
  • Tidskriftsartikel (refereegranskat)abstract
    • There is a discrepancy between the fcc-bcc phase boundaries in Xe determined by the two-phase and the lambda-integration methods. To resolve this issue, I performed large scale (4x10(6) atoms) molecular-dynamics simulations of fcc and bcc Xe phases embedded in liquid Xe. Such simulations, which I call N-phase method, allows for the hydrostatic freezing or melting and direct competition of the phases under consideration. As a result of these long (over several nanoseconds) simulations, I can place the triple fcc-bcc-liquid point on the melting curve of Xe between temperatures of 3470 and 4000 K. This suggests that certain effects are not taken into account in the previous work. Possible reasons are discussed.
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14.
  • Cricchio, F., et al. (författare)
  • High-pressure melting of lead
  • 2006
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 73:14
  • Tidskriftsartikel (refereegranskat)abstract
    • The melting curve of the hexagonal close-packed (hcp) phase of lead (Pb) has been determined over a wide pressure range using both ab initio molecular dynamics (AIMD) simulations and classical molecular dynamics (CMD) employing an effective pair potential. The AIMD simulations are based on a density functional theory (DFT) in the generalized gradient approximation (GGA). The Pb melting curve, constructed using a well-established theoretical scheme, is in excellent agreement with the AIMD results. Our calculated equation of state (EOS) of hcp Pb is in excellent agreement with experimental data up to 40 GPa. Our melting curve agrees very well with melting temperatures obtained in both shock-wave and diamond-anvil cell (DAC) experiments, but at higher pressures our curve lies between the two data sets.
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15.
  • Huang, L., et al. (författare)
  • Carbon in iron phases under high pressure
  • 2005
  • Ingår i: Geophysical Research Letters. - : American Geophysical Union (AGU). - 0094-8276 .- 1944-8007. ; 32
  • Tidskriftsartikel (refereegranskat)abstract
    • The influence of carbon impurities on the properties of iron phases (bcc, hcp, dhcp, fcc) has been studied using the first-principles projector augmented-wave ( PAW) method for a wide pressure range. It is shown that the presence of similar to 6 at. % of interstitial carbon has a little effect on the calculated structural sequence of the iron phases under high pressure. The bcc ! hcp transition both for pure iron and iron containing carbon takes place around 9 GPa. According to the enthalpies comparison, the solubility of carbon into the iron solid is decreased by high pressure. The coexistence of iron carbide (Fe3C) + pure hcp Fe is most stable phase at high pressure compared with other phases. Based on the analysis of the pressure-density dependences for Fe3C and hcp Fe, we suggest that there might be some fraction of iron carbide present in the core.
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16.
  • Koči, L., et al. (författare)
  • Ab initio and classical molecular dynamics calculations of the high-pressure melting of Ne
  • 2008
  • Ingår i: Journal of Physics, Conference Series. - : IOP Publishing. - 1742-6588 .- 1742-6596. ; 121
  • Tidskriftsartikel (refereegranskat)abstract
    • Classical molecular dynamics (CMD) calculations are fast but are heavily dependent on the potential feasibility. On the other hand, first-principles (ab initio) molecular dynamics (AIMD) does not use any empirical knowledge, but can be extremely time consuming. As both techniques have been applied to study melting at extreme conditions, a comparison of the methods is motivated. Furthermore, when melting is studied with MD, the use of coexistent solid and liquid structures (two-phase) in the initial simulation configuration, instead of a only a solid structure (one-phase), can have a significant impact. In this work, comparisons have been made between CMD and AIMD methods applied to one- and two-phase systems for the melting of Ne at high pressure.
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17.
  • Koci, L., et al. (författare)
  • Ab initio and classical molecular dynamics of neon melting at high pressure
  • 2007
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 75:21
  • Tidskriftsartikel (refereegranskat)abstract
    • First-principles and classical molecular dynamics calculations have been performed to study the high-pressure melting curve of Ne. In the low temperature region, simulations with solid and liquid in coexistence (two-phase) with a Lennard-Jones interatomic potential well reproduce experimental findings. As anticipated, there is a melting temperature overestimation when heating a crystal (one-phase) compared to the two-phase results. Furthermore, there is a significant discrepancy comparing the one-phase ab initio curve to previously reported classical predictions: at 150 GPa, the calculations in this work show a melting temperature approximately 1000 K above the estimate based on an exponential-6 potential. However, there is a close match between the one-phase ab initio curve and the classical one-phase results in this work. This could also imply an agreement between a two-phase ab initio and classical two-phase melting curve. Therefore, considering the documented accuracy of the coexistence method, the classical two-phase melting in this work could well indicate the most probable melting behavior. In conjunction with recent theoretical results for Xe, no significant melting slope decrease was observed for Ne in this study.
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18.
  • Koči, L., et al. (författare)
  • Ab initio calculations of hcp and bcc Fe at extreme conditions
  • 2009
  • Ingår i: High Temperatures-High Pressures. - 0018-1544 .- 1472-3441. ; 38:1, s. 37-42
  • Tidskriftsartikel (refereegranskat)abstract
    • The determination of the Fe phase stabilities at low pressures and temperatures is fairly uncontroversial from experiments and theoretical calculations. However, at extreme conditions, it is still a polemic subject. In this work, the properties of hexagonal close-packed and body-centered cubic Fe have been studied by means of ab initio molecular dynamics (AIMD) within the framework of density functional theory (DFT). For the hcp Fe, the calculations regarding the equation of state (EOS) agree well with both experiment and previous calculations. From stress tensor analysis, the bcc phase shows a deviation from the stability region at approximately P = 230 GPa, T = 2600 K.
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19.
  • Koči, Love, et al. (författare)
  • Molecular dynamics calculation of liquid iron properties and adiabatic temperature gradient in the Earth's outer core
  • 2007
  • Ingår i: Geophysical Journal International. - 0956-540X .- 1365-246X. ; 168:2, s. 890-894
  • Tidskriftsartikel (refereegranskat)abstract
    • The knowledge of the temperature radial distribution in the Earth's core is important to understand the heat balance and conditions in the Earth's interior. Molecular dynamics (MD) simulations were applied to study the properties of liquid iron under the pressure-temperature conditions of the Earth's outer core. It is shown that the model used for the MD simulations can reproduce recent experimentally determined structure factor calculations to the highest pressure of 58 GPa. Applying this model for higher pressures, the calculated densities and diffusion parameters agree well with the results of first-principles. The MD calculations indicate that a reasonable estimate of the adiabatic temperature profile in the Earth's outer core could be evaluated.
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20.
  • Koči, Love, et al. (författare)
  • Molecular dynamics study of liquid iron under high pressure and high temperature
  • 2006
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 73:22
  • Tidskriftsartikel (refereegranskat)abstract
    • Unlike ab initio calculations, classical potentials in molecular dynamics (MD) allow the treatment of very large atomic systems. However, the quality of the potentials has to be carefully assessed, making the evaluation of the models important. By means of MD simulations, we have studied the properties of liquid iron (Fe) with an embedded-atom method (EAM) under extreme pressure-temperature conditions, to resemble the conditions found in the Earth's outer core. The model used for the MD simulations is demonstrated to reproduce recent experimentally determined structure factor calculations to the highest pressure of 58 GPa. The calculations of densities and diffusion parameters at the various temperatures and pressures agree well with first-principles calculations. The results indicate the model's validity for the physical description of liquid iron at extreme conditions.
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21.
  • Koci, L., et al. (författare)
  • Study of the high-pressure helium phase diagram using molecular dynamics
  • 2007
  • Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 19:1
  • Tidskriftsartikel (refereegranskat)abstract
    • The rich occurrence of helium and hydrogen in space makes their properties highly interesting. By means of molecular dynamics ( MD), we have examined two interatomic potentials for He-4. Both potentials are demonstrated to reproduce high-pressure solid and liquid equation of state (EOS) data. The EOS, solid - solid transitions and melting at high pressures ( P) were studied using a two-phase method. The Buckingham potential shows a good agreement with theoretical and experimental EOS, but does not reproduce experimental melting data. The Aziz potential shows a perfect match with theoretical melting data. We conclude that there is a stable body-centred-cubic (bcc) phase for He-4 at temperatures ( T) above 340 K and pressures above 22 GPa for the Buckingham potential, whereas no bcc phase is found for the Aziz potential in the applied PT range.
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22.
  • Koci, L., et al. (författare)
  • The impact of system restriction in molecular dynamics applied to the melting of Ne at high pressure
  • 2008
  • Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 44:2, s. 605-610
  • Tidskriftsartikel (refereegranskat)abstract
    • There are two major ways to perform molecular dynamics (MD) calculations, namely classical and ab initio MD. As ab initio techniques require considerably longer calculation times, it is of interest to compare the results of the two methods. Furthermore, when melting is studied with MD, the use of coexistent solid and liquid structures (two-phase) in the calculations, instead of only a solid structure (one-phase), can have a substantial impact on the results obtained. In this work, comparisons have been made between classical and ab initio methods applied to one- and two-phase systems for the melting of Ne at high pressure. The temperatures needed to melt the classical one-phase system are somewhat higher compared to the two-phase temperatures, evaluated at the same pressure. Furthermore, there is a significant discrepancy comparing the one-phase ab initio curve to previously reported classical predictions. At 150 GPa, the calculations in this work show a melting temperature approximately 1000 K above the estimate based on an exponential-6 potential. However, there is a close match between the one-phase ab initio curve and the classical one-phase results in this work. This suggests a possible agreement between a two-phase ab initio and classical two-phase melting curve.
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23.
  • 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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24.
  • Mikhaylushkin, A. S., et al. (författare)
  • Mikhaylushkin et al. Reply
  • 2008
  • Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 101:4, s. 049602-
  • Tidskriftsartikel (refereegranskat)
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25.
  • Skorodumova, N. V., et al. (författare)
  • Stability of the MgCO3 structures under lower mantle conditions
  • 2005
  • Ingår i: American Mineralogist. - : Mineralogical Society of America. - 0003-004X .- 1945-3027. ; 90:06-maj, s. 1008-1011
  • Tidskriftsartikel (refereegranskat)abstract
    • The presence of carbon in the Earth makes the search for high-pressure carbon-containing phases essential for our understanding of mineral compositions of the Earth's mantle. In a recent study Isshiki et al. (2004) demonstrated that magnesite transforms into a new phase at lower mantle pressures. However, the structure of the emerging phase remained unknown. Here we show, by means of first principles calculations, that MgCO3 magnesite can transform into a pyroxene structure at 113 GPa, which further transforms into a CaTiO3-type structure at about 200 GPa.
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