Search Results - "VITOS, L"

Experimental and theoretical study of Ti20Zr20Hf20Nb20X20 (X=V or Cr) refractory high-entropy alloys by Fazakas, É., Zadorozhnyy, V., Varga, L.K., Inoue, A., Louzguine-Luzgin, D.V., Tian, Fuyang, Vitos, L.

“…We investigated the microstructure and mechanical properties of Ti20Zr20Hf20Nb20X20 (X=V or Cr) high-entropy alloys (HEA), produced by induction melting and…”
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Theoretical investigation of the phase stability and elastic properties of TiZrHfNb-based high entropy alloys by Dai, J.H., Li, W., Song, Y., Vitos, L.

“…First principles calculations are performed to study the effects of alloying elements (X = Al, Si, Sc, V, Cr, Mn, Cu, Zn, Y, Mo, Ta, W and Re) on the phase…”
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The surface energy and stress of metals by Lee, J.-Y., Punkkinen, M.P.J., Schönecker, S., Nabi, Z., Kádas, K., Zólyomi, V., Koo, Y.M., Hu, Q.-M., Ahuja, R., Johansson, B., Kollár, J., Vitos, L., Kwon, S.K.

“…•Ab initio calculation of the surface relaxation of metals.•Surface energy and surface stress of transition metals.•Surface energy and surface stress of simple…”
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High temperature oxidation of Fe–Al and Fe–Cr–Al alloys: The role of Cr as a chemically active element by Airiskallio, E., Nurmi, E., Heinonen, M.H., Väyrynen, I.J., Kokko, K., Ropo, M., Punkkinen, M.P.J., Pitkänen, H., Alatalo, M., Kollár, J., Johansson, B., Vitos, L.

“…► We have found a correlation between chemical potentials in surface–bulk atomic exchanges and oxides formed on the surface of Fe–Cr–Al alloys in high…”
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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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Magnetic phase diagram of the Fe–Ni system by Xiong, W., Zhang, H., Vitos, L., Selleby, M.

“…Magnetic phase diagrams of body-centered cubic and face-centered cubic Fe–Ni alloys were constructed using available experimental data and ab initio…”
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Density functional theory description of random Cu-Au alloys by Tian, Liyun, Levämäki, Henrik, Kuisma, M., Kokko, K., Nagy, A., Vitos, Levente

“…Density functional alloy theory is used to accurately describe the three core effects controlling the thermodynamics of random Cu-Au alloys. These three core…”
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Anisotropic lattice distortions in random alloys from first-principles theory by Vitos, L, Abrikosov, I A, Johansson, B

“…Within the framework of the exact muffin-tin orbitals (EMTO) theory we have developed a new method to calculate the total energy for random substitutional…”
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Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory by Vitos, L., Nilsson, J.-O., Johansson, B.

“…The stacking fault energy (SFE) of austenitic stainless steels has been determined using a quantum mechanical first-principles approach. We identify the…”
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Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys by Delczeg, L., Johansson, B., Vitos, L.

“…Using first-principles alloy theory, we calculate the vacancy formation energies of paramagnetic face-centered-cubic (fcc) Fe-Cr-Ni alloys as a function of…”
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Electronic structure of palladium in the presence of many-body effects by Östlin, A., Appelt, W. H., Di Marco, I., Sun, W., Radonjić, M., Sekania, M., Vitos, Levente, Tjernberg, O., Chioncel, L.

“…Including on-site electronic interactions described by the multiorbital Hubbard model we study the correlation effects in the electronic structure of bulk…”
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Evidence of large magnetostructural effects in austenitic stainless steels by Vitos, L, Korzhavyi, P A, Johansson, B

“…The surprisingly low magnetic transition temperatures in austenitic stainless steels indicate that in these Fe-based alloys magnetic disorder might be present…”
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Assessing the elastic properties and ductility of Fe-Cr-Al alloys from ab initio calculations by Nurmi, E., Wang, G., Kokko, K., Vitos, L.

“…Fe-Al is one of the best corrosion resistant alloys at high temperatures. The flip side of Al addition to Fe is the deterioration of the mechanical properties…”
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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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Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1−Ga ) alloy by Luo, H.B., Li, C.M., Hu, Q.M., Yang, R., Johansson, B., Vitos, L.

“…The influences of composition and Mn-Ga/Al disordering on the magnetic and elastic properties of the Ni2Mn(Al1a degree x Ga x ) Heusler alloy are investigated…”
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Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys by Levämäki, H., Punkkinen, M. P. J., Kokko, K., Vitos, L.

“…The flexibility of the common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of…”
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Ab initio formation energies of Fe–Cr alloys by Olsson, P., Abrikosov, I.A., Vitos, L., Wallenius, J.

“…We have calculated ab initio lattice parameters, formation energies, bulk moduli and magnetic moments of Fe–Cr alloys. The results agree well with available…”
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Application of the exact muffin-tin orbitals theory: the spherical cell approximation by Vitos, L., Skriver, H.L., Johansson, B., Kollár, J.

“…We present a self-consistent electronic structure calculation method based on the exact muffin-tin orbitals (EMTO) theory developed by O.K. Andersen, O. Jepsen…”
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Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals by Al-Zoubi, N., Schönecker, S., Johansson, B., Vitos, L.

“…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…”
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Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys by Delczeg-Czirjak, E. K., Delczeg, L., Vitos, L., Eriksson, O.

“…Using first-principles mean-field alloy theory, we calculate the vacancy formation energies of the face-centered-cubic Pd-Ag alloys as a function of chemical…”
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