Search Results - "Simak, S I"

Superioniclike Diffusion in an Elemental Crystal: bcc Titanium by Sangiovanni, D. G., Klarbring, J., Smirnova, D., Skripnyak, N. V., Gambino, D., Mrovec, M., Simak, S. I., Abrikosov, I. A.

“…Recent theoretical investigations [A. B. Belonoshko et al. Nat. Geosci. 10, 312 (2017)] revealed the occurrence of the concerted migration of several atoms in…”
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Body-Centered Cubic Iron-Nickel Alloy in Earth's Core by Dubrovinsky, L, Dubrovinskaia, N, Narygina, O, Kantor, I, Kuznetzov, A, Prakapenka, V.B, Vitos, L, Johansson, B, Mikhaylushkin, A.S, Simak, S.I, Abrikosov, I.A

“…Cosmochemical, geochemical, and geophysical studies provide evidence that Earth's core contains iron with substantial (5 to 15%) amounts of nickel. The…”
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Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts by Bykova, E., Bykov, M., Černok, A., Tidholm, J., Simak, S. I., Hellman, O., Belov, M. P., Abrikosov, I. A., Liermann, H.-P., Hanfland, M., Prakapenka, V. B., Prescher, C., Dubrovinskaia, N., Dubrovinsky, L.

“…Modelling of processes involving deep Earth liquids requires information on their structures and compression mechanisms. However, knowledge of the local…”
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Electron-electron scattering and thermal conductivity of ϵ-iron at Earth's core conditions by Pourovskii, L V, Mravlje, J, Georges, A, Simak, S I, Abrikosov, I A

“…The electronic state and transport properties of hot dense iron are of the utmost importance for the understanding of Earth's interior. Combining…”
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Quantum origin of the oxygen storage capability of ceria by Skorodumova, N V, Simak, S I, Lundqvist, B I, Abrikosov, I A, Johansson, B

“…The microscopic mechanism behind the extraordinary ability of ceria to store, release, and transport oxygen is explained on the basis of first-principles…”
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High-pressure--high-temperature polymorphism in ta: resolving an ongoing experimental controversy by Burakovsky, L, Chen, S P, Preston, D L, Belonoshko, A B, Rosengren, A, Mikhaylushkin, A S, Simak, S I, Moriarty, J A

“…Phase diagrams of refractory metals remain essentially unknown. Moreover, there is an ongoing controversy over the high-pressure melting temperatures of these…”
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Molybdenum at high pressure and temperature: melting from another solid phase by Belonoshko, A B, Burakovsky, L, Chen, S P, Johansson, B, Mikhaylushkin, A S, Preston, D L, Simak, S I, Swift, D C

“…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…”
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Superhard semiconducting optically transparent high pressure phase of boron by Zarechnaya, E Yu, Dubrovinsky, L, Dubrovinskaia, N, Filinchuk, Y, Chernyshov, D, Dmitriev, V, Miyajima, N, El Goresy, A, Braun, H F, Van Smaalen, S, Kantor, I, Kantor, A, Prakapenka, V, Hanfland, M, Mikhaylushkin, A S, Abrikosov, I A, Simak, S I

“…An orthorhombic (space group Pnnm) boron phase was synthesized at pressures above 9 GPa and high temperature, and it was demonstrated to be stable at least up…”
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Van der Waals density functional for layered structures by Rydberg, H, Dion, M, Jacobson, N, Schröder, E, Hyldgaard, P, Simak, S I, Langreth, D C, Lundqvist, B I

“…To understand sparse systems, we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A…”
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Achieving low elastic moduli of bcc Ti–V alloys in vicinity of mechanical instability by Skripnyak, N. V., Tasnádi, F., Simak, S. I., Ponomareva, A. V., Löfstrand, J., Berastegui, P., Jansson, U., Abrikosov, I. A.

“…Body centered cubic (bcc) Ti-based alloys are of interest for multiple technological applications ranging from aerospace technology to biomedicine. However,…”
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Pure iron compressed and heated to extreme conditions by Mikhaylushkin, A S, Simak, S I, Dubrovinsky, L, Dubrovinskaia, N, Johansson, B, Abrikosov, I A

“…The results of a first-principles study supported by the temperature-quenched laser-heated diamond anvil-cell experiments on the high-pressure high-temperature…”
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Metal-nonmetal transition in the boron group elements by Häussermann, U, Simak, S I, Ahuja, R, Johansson, B

“…Structural competition in boron group elements has been studied by means of ab initio calculations. For boron we predict a structural change alpha-B-->alpha-Ga…”
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Atomic and magnetic configurational energetics by the generalized perturbation method by RUBAN, A. V, SHALLCROSS, S, SIMAK, S. I, SKRIVER, H. L

“…It is shown that, using the generalized perturbation method (GPM) with screened Coulomb interactions that ensures its consistency with the force theorem, one…”
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Total energy calculations for systems with magnetic and chemical disorder by Kissavos, A.E., Simak, S.I., Olsson, P., Vitos, L., Abrikosov, I.A.

“…The accuracy of the exact muffin-tin orbitals method combined with the coherent potential approximation (EMTO-CPA) for total energy calculations for systems…”
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High-pressure melting of molybdenum by Belonoshko, A B, Simak, S I, Kochetov, A E, Johansson, B, Burakovsky, L, Preston, D L

“…The melting curve of the body-centered cubic (bcc) phase of Mo has been determined for a wide pressure range using both direct ab initio molecular dynamics…”
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Temperature dependent effective potential method for accurate free energy calculations of solids by Hellman, Olle, Steneteg, Peter, Abrikosov, I A, Simak, S I

“…We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is…”
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Origin of magnetic anisotropy of Gd metal by Colarieti-Tosti, M, Simak, S I, Ahuja, R, Nordström, L, Eriksson, O, Aberg, D, Edvardsson, S, Brooks, M S S

“…Using first-principles theory, we have calculated the energy of Gd as a function of spin direction, theta, between the c and a axes and found good agreement…”
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Fluctuating lattice constants of indium under high pressure by Mikhaylushkin, A S, Häussermann, U, Johansson, B, Simak, S I

“…Recent high-pressure investigations of elemental In have yielded controversial results. We show that the observed high-pressure face-centered orthorhombic…”
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Corrigendum: Electron-electron scattering and thermal conductivity of ϵ-iron at Earth's core conditions (2017 New J. Phys. 19 073022) by Pourovskii, L V, Mravlje, J, Georges, A, Simak, S I, Abrikosov, I A

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First-principles theory of intermediate-valence f-electron systems by COLARIETI-TOSTI, M, KATSNELSON, M. I, MATTESINI, M, SIMAK, S. I, AHUJA, R, JOHANSSON, B, DALLERA, C, ERIKSSON, O

“…We propose a first-principles based method for calculating the electronic structure and total energy of solids in an intermediate-valence configuration. The…”
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