Search Results - "Ruban, A.V."

Configurational thermodynamics of C in body-centered cubic/tetragonal Fe: A combined computational study by Yan, Jia-Yi, Ruban, A.V.

“…[Display omitted] •Combined DFT, EAM, and Monte Carlo techniques for thermodynamics.•Zener ordering caused primarily by carbon–lattice tetragonality…”
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Vacancy–solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations by Gorbatov, O.I., Korzhavyi, P.A., Ruban, A.V., Johansson, B., Gornostyrev, Yu.N.

“…► Interactions of vacancies with 3p, 3d, and 4d impurities in bcc Fe are calculated ab initio. ► Ferromagnetic and disordered paramagnetic states of the Fe…”
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The effect of alloying elements on grain boundary and bulk cohesion in aluminum alloys: An ab initio study by Razumovskiy, Vsevolod I., Ruban, A.V., Razumovskii, I.M., Lozovoi, A.Y., Butrim, V.N., Vekilov, Yu.Kh

“…The effect of B, Si, P, Cr, Ni, Zr and Mg impurities on cohesive properties of Al and its special grain boundary (GB) Σ5 (2 1 0) [1 0 0], as well as their…”
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Ab initio calculations of elastic properties of Pt–Sc alloys by Razumovskiy, V.I., Isaev, E.I., Ruban, A.V., Korzhavyi, P.A.

“…Elastic properties of substitutionally disordered Pt-rich Pt–Sc alloys and L1 2-ordered Pt 3Sc compound are derived from the first-principles calculations…”
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On segregation in multicomponent alloys: Surface segregation in austenite and FeCrCoNiMn alloys by Ruban, A.V.

“…•The single-site mean-field formalism for segregation in multicomponent alloys is outlined.•Surface segregation is calculated for the (111) surface in…”
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The effect of longitudinal spin-fluctuations on high temperature properties of Co3Mn2Ge by Delczeg-Czirjak, Erna K., Eriksson, Olle, Ruban, A.V.

“…It is demonstrated that thermally induced longitudinal spin fluctuations (LSF) play an important role in itinerant Co3Mn2Ge at an elevated temperature. The…”
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Submonolayer growth of Pd on Cu(111) studied by scanning tunneling microscopy by Bach Aaen, A, Lægsgaard, E, Ruban, A.V, Stensgaard, I

“…The growth mode of sub-monolayer amounts of Pd on Cu(111) in the temperature range −80–300°C has been investigated by scanning tunneling microscopy (STM),…”
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Effect of multicomponent alloying with Ni, Mn and Mo on phase stability of bcc Fe-Cr alloys by Ponomareva, A.V., Ruban, A.V., Mukhamedov, B.O., Abrikosov, I.A.

“…Fe-Cr system attracts lot of attention in condensed matter physics due to its technological importance and extraordinary physics related to a non-trivial…”
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Identification of a mechanism of photoprotective energy dissipation in higher plants by Ruban, A.V, Berera, R, Ilioaia, C, Stokkum, I.H.M. van, Kennis, J.T.M, Pascal, A.A, Amerongen, H. van, Robert, B, Horton, P, Grondelle, R. van

“…Under conditions of excess sunlight the efficient light-harvesting antenna1 found in the chloroplast membranes of plants is rapidly and reversibly switched…”
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First-principles study of interactions between substitutional solutes in bcc iron by Gorbatov, O.I., Delandar, A. Hosseinzadeh, Gornostyrev, Yu N., Ruban, A.V., Korzhavyi, P.A.

“…Using density functional theory based calculations, employing the locally self-consistent Green's function method and the projected augmented wave method, we…”
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Effect of Ni and Mn on the formation of Cu precipitates in α-Fe by Gorbatov, O.I., Gornostyrev, Yu.N., Korzhavyi, P.A., Ruban, A.V.

“…[Display omitted] Decomposition in bcc Fe–Cu–Ni and Fe–Cu–Mn alloys is studied using statistical thermodynamics simulations with ab initio effective…”
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Molecular basis of photoprotection and control of photosynthetic light-harvesting by Pascal, A.A, Liu, Z, Broess, K, Oort, B. van, Amerongen, H. van, Wang, C, Horton, P, Robert, B, Chang, W, Ruban, A

“…In order to maximize their use of light energy in photosynthesis, plants have molecules that act as light-harvesting antennae, which collect light quanta and…”
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First-principles modeling of energetic and mechanical properties of Ni–Cr, Ni–Re and Cr–Re random alloys by Breidi, A., Fries, S.G., Palumbo, M., Ruban, A.V.

“…[Display omitted] •We use EMTO and VASP methods to study Ni–Re, Ni–Cr, and Cr–Re random alloys.•We predict fcc Ni–Cr to be unstable for Cr-rich…”
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Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition by Glazyrin, K, Pourovskii, L V, Dubrovinsky, L, Narygina, O, McCammon, C, Hewener, B, Schünemann, V, Wolny, J, Muffler, K, Chumakov, A I, Crichton, W, Hanfland, M, Prakapenka, V B, Tasnádi, F, Ekholm, M, Aichhorn, M, Vildosola, V, Ruban, A V, Katsnelson, M I, Abrikosov, I A

“…We discover that hcp phases of Fe and Fe(0.9)Ni(0.1) undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the…”
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The surface energy of metals by Vitos, L., Ruban, A.V., Skriver, H.L., Kollár, J.

“…We have used density functional theory to establish a database of surface energies for low index surfaces of 60 metals in the periodic table. The data may be…”
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Comment on "Symmetry and stability of d plutonium: The influence of electronic structure by Simak, Sergey, Ruban, A.V.

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Equilibrium between Quenched and Nonquenched Conformations of the Major Plant Light-Harvesting Complex Studied with High-Pressure Time-Resolved Fluorescence by van Oort, Bart, van Hoek, Arie, Ruban, Alexander V, van Amerongen, Herbert

“…Nonphotochemical quenching (NPQ) of chlorophyll fluorescence plays an important role in the protection of plants against excessive light. Fluorescence…”
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Interstitial–interstitial interactions in bcc VB group metals: Ab initiocalculations by Blanter, M.S., Dmitriev, V.V., Ruban, A.V.

“…Chemical and strain-induced interactions of oxygen and nitrogen interstitials in bcc V and Ta have been obtained for the first 12 coordination shells in the…”
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Ab initio modeling of decomposition in iron based alloys by Gorbatov, O. I., Gornostyrev, Yu. N., Korzhavyi, P. A., Ruban, A. V.

“…This paper reviews recent progress in the field of ab initio based simulations of structure and properties of Fe-based alloys. We focus on thermodynamics of…”
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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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