Ab-initio Density Functional study of metals, alloys ans oxides  Page description

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Details of project

  
Identifier
46773
Type K
Principal investigator Vitos, Levente
Title in Hungarian Fémek, ötvözetek és oxidok vizsgálata a Sűrűség Funkcionál Elmélet segítségével
Title in English Ab-initio Density Functional study of metals, alloys ans oxides
Panel Physics 1
Department or equivalent Theoretical Solid State Physics Dept. (Research Institute for Solid State Physics and Optics Hung. Acad. Sci.)
Participants Kollár, János
Starting date 2004-01-01
Closing date 2008-06-30
Funding (in million HUF) 4.799
FTE (full time equivalent) 0.00
state closed project





 

Final report

  
Results in Hungarian
Korábban kifejlesztettünk egy új, az Egzakt Muffin-Tin Pálya (EMTO) elméleten alapuló módszert, amely alkalmas tetszőleges komponensű rendezettlen rendszerek energetikájának pontos leírására. Az EMTO egy, a világon jelenleg egyedülálló ab initio módszer, melynek segítségével lehetőség nyílt az ötvözetek fizikai, mechanikai és kémiai tulajdonságainak átfogó, atomi szintű tanulmányozására. A jelen OTKA támogatásával elvégzett kutatás kimagasló eredménye az EMTO módszer továbbfejlesztése, számos technikai és módszertani részletek kidolgozása valamint az EMTO5.3-5.7 számítógép programok elkészítése. A módszerből valamint annak legjelentősebb alkalmazásaiból 2007-ben a jelen OTKA támogatásával egy könyv jelent meg. További jelentős eredmény a 2005-ben és 2008-ban az MTA Szilárdtestfizikai és Optikai Kutatóintézetben megrendezett nemzetközi workshopok. Az elmúlt négy év folyamán a Kutatási Tervben megfogalmazott célkitűzésekhez szorossan kapcsolodó kutatásokat végeztünk. Eredményeinkből 41 tudományos publikáció született: 1 könyv, 1 könyvfejezet, 1 Science, 4 Physical Review Letters, 3 Surface Science, 18 Physical Review B, 1 Acta Materialia, 3 Applied Physics Letters, 1 J. Phys.: Condens. Matter, 1 Journal of Physics and Chemistry of Solids, 2 Physics of the Earth and Planetary Interiors, 1 Earth and Planetary Science Letters, 1 Physica Scripta, 1 Journal of Applied Physics és 2 Computational Materials Science.
Results in English
We developed a new method based on the Exact Muffin-Tin Orbitals theory. The method offers unique vistas in the field of computational alloy theory, since it is suitable for an accurate determination of the anisotropic lattice distortions in random alloys. Within the present OTKA project, we have further developed this method, implemented a large number of technical and methodological details, and finalized the EMTO5.3-5.7 computer programs. From the EMTO method and its most important applications we have published a book in 2007. Today the EMTO method is used in more than 16 different countries by more than 100 researchers. Other important achievements within the present OTKA are the two international workshops organized in 2005 and 2008 at HAS Research Institute for Solid State Physics and Optics. During the last four years, using the EMTO method, we presented an insight to the electronic and magnetic structure, and micro-mechanical properties of a series of technologically important alloys. This research was carried out along the lines described in the OTKA Project Plan. From the results, we have published 41 scientific articles: 1 book, 1 book chapter, 1 Science, 4 Phys.l Rev. Lett.s, 3 Surf. Sci., 18 Phys. Rev. B, 1 Acta Materialia, 3 Appl. Phys. Lett., 1 J. Phys.: Condens. Matter, 1 J. Phys. Chem. of Solids, 2 Physics of the Earth and Planetary Interiors, 1 Earth and Planetary Science Letters, 1 Physica Scripta, 1 J. Appl. Phys. and 2 Comput. Mat. Sci.
Full text https://www.otka-palyazat.hu/download.php?type=zarobeszamolo&projektid=46773
Decision
Yes





 

List of publications

  
M. Ropo, K. Kokko, L. Vitos, J. Kollar, and B. Johansson,: The chemical potential in surface segregation calculations: AgPd alloys, Surf. Sci., 600, 904-913, 2006
A. Taga, L. Vitos, B. Johansson, and G. Grimvall: Ab initio calculation of the elastic properties of Al1-xLix (x< 0.20) random alloys, Phys. Rev. B, 71, 014201, 2005
A. Landa, P. Sönderlind, A. Ruban, L. Vitos, and L. V. Pourovskii: First-principles phase diagram for Ce-Th system, Phys. Rev. B, 70, 224210(5), 2004
M. Ropo, K. Kokko, L. Vitos, and J. Kollár: Segregation at the PdAg(111) surface: Electronic structure calculations, Phys. Rev. B, 71, 045411, 2005
P. Sönderlind, A. Landa, B. Sadigh, L. Vitos, A. Ruban: First-principles elastic constants and phonons of d-Pu, Phys. Rev. B, 70, 144103(5), 2004
L. V. Pourovskii, A. V. Ruban, L. Vitos, H. Ebett, B. Johansson, and I. A. Abrikosov: Fully relativistic implementation of the Exact MT-orbitals method, Phys. Rev. B, 71, 094415, 2005
L. Vitos, B. Magyari-Köpe, J. Kollár, G. Grimvall, and B. Johansson: Phase transformations between garnet and perovskite phases in the Earth's mantle: A theoretical study, Physics of the Earth and Planetary Interiors, 156, 108-116, 2006
L. Vitos, K. Larsson, B. Johansson, M. Hanson, and S. Hogmark: An atomistic approach to the initiation mechanism of, Comp. Mat. Sci., 37, 193-197, 2006
L. Huang, L. Vitos, S. K. Kwon, B. Johansson, and R. Ahuja: Thermo-elastic properties of random alloys from first-principles theory, Phys. Rev. B 73, 104203, 2006
K. Kadas, Z. Nabi, S. K. Kwon, L. Vitos, R. Ahuja, B. Johansson, and J. Kollar: Surface relaxation and surface stress of 4d transition metals, Surf. Sci., 600, 395, 2006
A. Landa, , J. Klepeis, P. Söderlind, I. Naumov, O. Velikokhatnyi, L. Vitos, and A. Ruban: Ab initio calculations of elastic constants of the bcc V–Nb system at high pressures, Journal of Physics and Chemistry of Solids 67, 2056-2064, 2006
Z. Nabi, L. Vitos, B. Johansson, and R. Ahuja: Ab initio calculation of elastic properties of solid He under pressure, Phys. Rev. B 72, 172102(4), 2005
M.P.J. Punkkinen, K. Kokko, M. Ropo, and I.J. Väyrynen, L. Vitos, B. Johansson, and J. Kollar: Magnetism of (FeCo)Si alloys: Extreme sensitivity on crystal structure, Physical Review B, 73, 024426(10), 2006
N. Dubrovinskaia, L. Dubrovinsky, I. Kantor, W. A. Crichton, V. Dmitriev, V. Prakapenka, G. Shen, L. Vitos, R. Ahuja, B. Johansson, and I. A. Abrikosov: Beating the miscibility barrier between iron and magnesium by high-pressure alloying, Phys. Rev. Lett. 95, 245502, 2005
A. E. Kissavos, S. I. Simak, P. Olsson, L. Vitos, and I. A. Abrikosov: Total energy calculations for systems with magnetic and chemical disorder, Comp. Mat. Sci., 35 1-5, 2006
A. Landa, , J. Klepeis, P. Söderlind, I. Naumov, O. Velikokhatnyi, L. Vitos, and A. Ruban: Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures, J. Phys.: Condens. Matter 18, 5079-5085, 2006
L. Vitos, J.-O. Nilsson, and B. Johansson,: Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory, Acta Materialia 54, 3821-3826, 2006
L. Vitos, P. A. Korzhavyi, and B. Johansson,: Evidence of large magnetostructural effects in austenitic stainless steels, Phys. Rev. Lett., 96, 117210, 2006
S. K. Kwon, Z. Nabi, K. Kádas, L. Vitos, J. Kollár, B. Johansson, and R. Ahuja: Surface Energy and Stress Release by Layer Relaxation, Phys. Rev. B 72, 235423 (2005)., 2005
K. Kokko, M. Ropo, M. P. J. Punkkinen, P. Laukkanen, M. Alatalo, L. Vitos, J. Kollár, and B. Johansson: Surface core-level shift of Pd at the AgcPd1-c(111) surface: nonlinear subsurface effects, Surf. Sci. 601, 5419 (2007)., 2007
M. P. J. Punkkinen, P. Laukkanen, K. Kokko, M. Ropo, M. Ahola-Tuomi, I. J. Väyrynen, H.-P. Komsa, T. T. Rantala, M. Pessa, M. Kuzmin, L. Vitos, J. Kollár, and B. Johansson,: Surface core-level shifts of the GaAs(100)(2x4) surface, Phys. Rev. B 76, 115334 (2007)., 2007
Denis Music, Tetsuya Takahashi, Levente Vitos, Christian Asker, Igor A. Abrikosov, Jochen M. Schneider: Elastic properties of Fe-Mn random alloys studied by ab initio calculations, Applied Physics Letters 91, 191904(3) (2007)., 2007
L. Dubrovinsky, N. Dubrovinskaia, O.Narygina, A. Kuznetzov, V. Prakapenka, L. Vitos, B. Johansson, A. S. Mikhaylushkin, S. I. Simak, I. A. Abrikosov: Body-Centered-Cubic Iron-Nickel Alloy in Earth's Core, Science 316, 1880 (2007)., 2007
L. Koci, L. Vitos, and R. Ahuja,: Ab initio calculations of the elastic properties of ferropericlase Mg1-xFexO (x≤ 0.20), Physics of the Earth and Planetary Interiors 164, 177-185 (2007)., 2007
M. Ropo, K. Kokko, M. P. J. Punkkinen, S. Hogmark, J. Kollár, B. Johansson, and L. Vitos,: Theoretical evidence of the compositional threshold behavior of FeCr surfaces, Phys. Rev. B Rapid Communications 76, 220401(R) (2007)., 2007
Q. M. Hu, R. Yang, J. M. Lu, L. Wang, Y. J. Li, B. Johansson, and L. Vitos,: Effect of Zr on the properties of (TiZr)Ni alloys from first-principles calculations, Phys. Rev. B 76, 224201 (2007), 2007
A. E. Kissavos, L. Vitos, and I. A. Abrikosov: The energy dependence of the Exact Muffin-Tin Orbitals structure constants, Phys. Rev. B 75, 115117 (2007)., 2007
L. Vitos and B. Johansson: Mechanical properties of random alloys from quantum mechanical simulations, Springer-Verlag Berlin Heidelberg, B. Kagström et al. (eds.) Volume 4699, 510-519 (2007), 2007
K. Kádas, L.Vitos, B. Johansson and J. Kollár: Structural stability of beta-beryllium, Phys. Rev. B 75, 035132(8) (2007)., 2007
Levente Vitos: Computational Quantum Mechanics for Materials Engineers The EMTO Method and Applications, ISBN: 978-1-84628-950-7, Springer-Verlag London, Series: Engineering Materials and Processes (2007)., 2007
L. Vitos, P. A. Korzhavyi, J.-O. Nilsson, and B. Johansson,: Stacking fault energy and magnetism in austenitic stainless steels, Physica Scripta 77, 065703 (2008)., 2008
M. Ropo, K. Kokko, and L. Vitos: Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems, Phys. Rev. B 77, 195445 (2008)., 2008
L. Vitos, M. Ropo, K. Kokko, M. P. J. Punkkinen, J. Kollár, and B. Johansson,: Exceptional surface stability in late transition metal alloys driven by lattice strain, Phys. Rev. B 77, 121401(R)(2008)., 2008
L. Koci, R. Ahuja, L. Vitos and U. Pinsook,: Melting of Na at high pressure from ab initio calculations, Phys. Rev. B 77, 132101 (2008)., 2008
Q. M. Hu, K. Kádas, S. Hogmark, R. Yang, B. Johansson, L. Vitos,: Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory, Journal of Applied Physics 103, 083505 (2008)., 2008
Q. M. Hu, K. Kádas, S. Hogmark, R. Yang, B. Johansson, L. Vitos,: Hardness of covalent/ionic solid solution from first-principles theory, Applied Physics Letters 91, 121918 (2007)., 2007
Krisztina Kádas, Levente Vitos, Rajeev Ahuja,: Elastic properties of iron-rich hcp Fe-Mg alloys up to Earth's core pressure, Earth and Planetary Science Letters 271, 221-225 (2008)., 2008
K. Kádas, L. Vitos, and R. Ahuja,: Theoretical evidence of a superconducting transition in doped silicon and germanium driven by a variation of chemical composition, Applied Physics Letters 92, 052505 (2008)., 2008
P. Laukkanen, M. P. J. Punkkinen, H.-P. Komsa, M. Ahola-Tuomi, K. Kokko, M. Kuzmin, J. Adell, J. Sadowski, R. E. Perälä, M. Ropo, T. T. Rantala, I. J. Väyrynen, M. Pessa, L. Vitos, J. Kollár, S. Mirbt: Anomalous Bismuth-Stabilized (2x1) Reconstructions on GaAs(100) and InP(100) Surfaces, Phys. Rev. Lett. 100, 086101 (2008)., 2008
K. Kádas, L. Vitos, R. Ahuja, B. Johansson, and J. Kollár,: Temperature dependent elastic properties of alpha-beryllium from first principles theory, Phys. Rev. B 76, 235109 (2007), 2007



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