Laboratory of Kinetics in Self-Organizing Systems is one of the leading labs in the field of theoretical material science in Eastern Europe publishing annually about 25 scientific papers and presenting 50 conference theses. We develop and apply new methodology for novel material simulations for energy applications.

Research topics:

  1. Kinetics of bimolecular reactions and self-organization in condensed matter.
  2. Studies of prospective radiation resistant functional materials for fusion reactors.
Name Surname Position Phone Room E-mail
Vladimir Kuzovkov Head of laboratory 27134915 436 Vladimirs.Kuzovkovs@cfi.lu.lv
Denis Gryaznov Senior researcher 27434516 234 Deniss.Grjaznovs@cfi.lu.lv
Olgerts Dumbrajs Senior researcher 26359386 234 olgerts.dumbrajs@lu.lv
Eriks Klotins Senior researcher 67187866 434 eriks.klotins@cfi.lu.lv
Eugene Kotomin Senior researcher 67187480 436 jevgenijs.kotomins@cfi.lu.lv
Anatoli Popov Senior researcher 67187480 304 Anatolijs.Popovs@cfi.lu.lv
Guntars Zvejnieks Senior researcher 29821830 335 guntars.zvejnieks@cfi.lu.lv
Leonid Rusevic Researcher 67187480 306 leonids.rusevics@cfi.lu.lv
Andrejs Cesnokovs Research assistant   436  
Aleksandrs Platonenko Research assistant 25956853 335  
Aleksandra Moskina Engineer      
Davis Zavickis Engineer   437 Davis.Zavickis@cfi.lu.lv

 

1. KINETICS OF BIMOLECULAR REACTIONS AND SELF-ORGANIZATION

One of the main aims in this direction is a study of many-particle (cooperative) effects in kinetics of bimolecular reactions in condensed matter, including radiation defects. Most of this research is based on a novel formalism of many-particle densities described in our book E.A. Kotomin and V.N. Kuzovkov, Modern aspects of diffusion-controlled reactions (Amsterdam, Elsevier, 1996).

Surface-induced reactions are known to play a very important role in heterogeneous catalysis. We study these reactions with emphasis on such fundamental phenomena as pattern formation, reactant self-organization, regular and irregular reactant concentration oscillations as well as chaotic behavior in the case of simple reactions on low-index crystalline surface. We paid a considerable attention to the diffusion problems in heterogeneous media, e.g. composites or heavily irradiated materials.

We work also on fundamental problems of theoretical physics, such as (i) Anderson localization at low dimensions for which we suggested recently an exact analytical solution. (ii) Modelling of different types of reactant self-organization in the catalytic surface reaction

2. STUDIES OF PROSPECTIVE RADIATION RESISTANT MATERIALS FOR FUSION REACTORS

Important part of the fusion reactors are functional optical and dielectric materials to be used as diagnostic windows, lenses, fibers, cables and in some other monitoring equipment. Thus it is of fundamental importance to understand, control and predict their radiation damage under intensive neutron/gamma radiation environment. Most used in the past years methods to control radiation damage in insulating optical/dielectric materials are based on the traditional X ray diffraction, microscopy and optical spectroscopy. The latter approach proved particularly useful to study a simple primary radiation defects in simple oxides. However, this approach is quite limited and cannot be applied e.g. to the interstitial oxygen ions (which are complementary to the electron F-type centers and serve as hole component of the Frenkel pairs) and/or at high radiation fluencies where optical absorption is saturated, and the individual bands overlap.

In our  experimental-theoretical approach, we suggest to apply in combination with more traditional optical absorption and luminescence, a set of additional magnetic resonance and vibrational spectroscopic methods (EPR and Raman, IR and neutron scattering) in order to monitor the development of the radiation damage in several functional materials - diamond (used in diagnostics and as high power microwave transmission window for plasma stabilization), Al2O3 (sapphire), MgAl2O4 spinel, which are attractive candidates for diagnostics/optical windows. Of great importance is also to determine a specific role of impurities (Mn, Fe, Cr, Ti).

Special attention will be paid to the RAMAN spectroscopy, which is rapidly developing in recent years, especially with combination with calculations of the defect vibrational properties based on the state of the art first principles calculations with hybrid exchange-correlation functionals.

In 2014 Dr.habil.phys. V. Kuzovkov was awarded E. Silins prize in physics for the series of publications „From chaos to ordering via diffusion”

Year

Number of SCOPUS publications

Number of presentations at conferences

2014

17

41

2015

16

48

2016

26

38

2017

11

58 (7 invited talks)

2018

38

60 (5 invited talks)

USA:

  • University of Maryland, USA (Dept of Materials Science and Engineering; Institute for Research in Electronics and Applied Physics)

Israel:

  • Ben-Gurion University of the Negev, Beer-Sheva (Department of Materials Engineering)
  • Weizmann Institute of Science (Dept of Materials and Interfaces),  Rehovot

Italy:

  • University of Turin (Theoretical Chemistry group)

Lithuania:

  • Vilnius University

Norway:

  • University of Oslo, Department of Chemistry

Romania:

  • National Institute of Materials Physics, Iasy

Germany:

  • Max Planck Institut für Festkörperforschung, Stuttgart, Germany (Abt. Physikalische Festkörperchemie)
  • Max Planck Institut für Plasmaphysik, Garching (Association Euratom-IPP)
  • Karlsruhe Institute of Technology (KIT)

Estonia:

  • Institute of Physics, University of Tartu

Russia:

  • St Petersburg University (Dept of Quantum Chemistry)

Spain

  • CIEMAT, Madrid

Slovenia

  • Jozef Stefan Institute, Ljubljana

Ukraine

  • Lviv University

L.L. Rusevich, G. Zvejnieks, E.A. Kotomin, M. Maček Kržmanc, A. Meden, Š. Kunej, I.D. Vlaicu. Theoretical and experimental study of (Ba,Sr)TiO3 perovskite solid solutions and BaTiO3/SrTiO3 heterostructures. J. Phys. Chem. C, 2019, 123, pp. 2031−2036.

Yu.A. Mastrikov, R. Merkle, E.A. Kotomin, M.M. Kuklja, and J. Maier. Surface termination effects on the oxygen reduction reaction rate at fuel cell cathodes. J. Mater. Chem. A, 2018, 6, pp. 11929–11940.

E. Kotomin, V. Kuzovkov, A.I. Popov, J. Maier, and R. Vila. Anomalous kinetics of diffusion-controlled defect annealing in irradiated ionic solids. J. Phys. Chem. A, 2018, 122, pp. 28–32.

R.A. Evarestov, D. Gryaznov, M. Arrigoni, E.A. Kotomin, A. Chesnokov and J. Maier, Use of site symmetry in supercell models of defective crystals: polarons in CeO2. - Phys. Chem. Chem. Phys., 2017, 19, p. 8340-8348.

E. Heifets, E.A. Kotomin, A.A. Bagaturyants and J. Maier, Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study. - Phys. Chem. Chem. Phys., 2017, 19, p. 3738-3755.

O. Dumbrajs, T. Saito, and Y. Tatematsu, Start-up scenario of a high-power pulsed gyrotron for 300 GHz band collective Thomson scattering diagnostics in the Large Helical Device. - Phys. Plasmas, 2016, 23, 023106 (p. 1-8).

T.S. Bjørheim, M. Arrigoni, S.W. Saeed, E.A. Kotomin, and J. Maier, Surface segregation entropy of protons and oxygen vacancies in BaZrO3. - Chem. Mater., 2016, 28, p.1363−1368.

T.S. Bjørheim and E.A. Kotomin, Ab initio thermodynamics of oxygen vacancies and Zinc interstitials in ZnO. - J. Phys. Chem. Lett., 2014, 5, p. 4238−4242

D. Gryaznov, S. Baumann, E.A. Kotomin, and R. Merkle, Comparison of permeation measurements and hybrid density-functional calculations on oxygen vacancy transport in complex perovskite oxides. - J. Phys. Chem. C, 2014, 118, p. 29542−29553.

V.N. Kuzovkov, G. Zvejnieks, and E.A. Kotomin, Theory of non-equilibrium critical phenomena in three-dimensional condensed systems of charged mobile nanoparticles. - Phys. Chem. Chem. Phys., 2014, 16, p. 13974-13983.