WG 15: Ab initio design of structural materials (Spokesperson Igor A. Abrikosov, Uppsala University, Sweden)

NOTE: This Working Group is in the process of being formed. Therefore the following is NOT yet the research plan. It is a preliminary outline being used to approach people with a view to forming the Group.

NEW: Workshop February 14-15, 2003 (preliminary programme)

Recent technological developments have lead to increasing demands for the materials with special properties. Accordingly, qualitatively new classes of materials have emerged with properties that are fascinating for both, scientists and engineers. The dominating approach in studying materials is experiments. However, the possibilities to study materials properties from the first-principles electronic theory were enormously enhanced when the density functional theory (DFT) was formulated by Kohn and co-workers in the mid-60's. In 1998 this theory was awarded the Nobel Prize. At the same time, rapid progress is taking place in the field of numerical computations. These put on the agenda the possibility of ab initio design of structural materials.

In the framework of the LSDA-DFT methodology, many practical problems of materials science could be solved successfully, and it is now employed not only by physicists, but also by chemists, geophysicists, biophysicists, metallurgist, and in other scientific fields. The computations together with modern solid state theory can obtain reliable results for the thermodynamic, mechanical, electrical and magnetic properties of metals, semiconductors or insulators without any adjustable parameters fitted to the experiment. But at present this has mostly been done for relatively simple, ideal systems (for example, a perfectly ordered compound or a completely random alloy), and one aim of this project is to extend the investigations towards more realistic materials, which are of direct importance for practical applications and for the industry.

The general goal of the Working Group will be to deepen the fundamental understanding of materials properties from the basic principles of quantum mechanics, and to deliver this expertise to applied materials science, adjacent scientific disciplines, and to industry. This will lead to new possibilities in improving materials performance and discovering qualitatively new materials required by a rapid progress in modern technologies.

The project will proceed along two main directions. Firstly, we will concentrate efforts on the development of new theoretical perception as regards the interconnection between the electronic structure and the materials' properties, including new methods and techniques for their first-principles parameter-free simulations. Secondly, we will direct our research towards concrete problems of the materials science that to a large degree comes from industry. A productive research project is based on a constant interaction with customers of basic research through the succession: technological/applied problem -> fundamental solution -> new material/technology/experiment. This close combination of fundamental and applied studies will strongly contribute to the novelty of the proposed research.

To reach our goal we will conduct research along the following lines.

1. Development of theoretical methods and techniques for first-principles simulations of materials properties.

1. Implementation of novel LDA-DFT-based techniques and techniques that go beyond LDA (to large degree this can include activities of other Working Groups, e.g. WG3 on DMFT);

2. The combination of DFT-based methods and other simulation techniques (Monte-Carlo, MD, spin dynamics, etc.) in the same computer code;

3. Making these computer codes user-friendly and available for users from industry.

2. Direct numerical simulations for technological materials.

1. Assembly of ab initio data bases (for example, mixing energies, structural energy differences, elastic constants, etc.);

2. Ab-initio search to direct materials design (for example, search for alloying element that may improve some properties of a particular material);

3. Development of new approaches towards the ab initio material design (for example, work out theoretical schemes for the solution to the problem PROPERTY -> MATERIAL);

3. Basic study of the electronic properties of materials.

This is the most fundamental part of the project, and it includes study of the electronic structure of materials, as well as investigation of the influence of external parameters (temperature, pressure, composition) on the electronic structure, phase stabilities, magnetic and thermodynamic properties of alloys and compounds. The aim is to develop an understanding of correlations between parameters and properties, formulated in a PHYSICALLY TRANSPARENT WAY (structural maps, electron concentration rules, Fermi surface topology changes, bonding concepts for intermetallic compounds and alloys, etc.).

• Spokesperson: Dr. Igor A. Abrikosov (e-mail contact), Associate Professor, Condensed Matter Theory Group, Department of Physics, Uppsala University, Box-530, SE-75121 Uppsala, Sweden

• Prof. Ole Krogh Andersen, MPI fuer Festkoerperforschung, Postfach 80 06 65, D-70506 Stuttgart, Germany
• Prof. Antonis N. Andriotis, Foundation for Research & Technology-Hellas, Institute of Electronic Structure & Lasers, P.O.Box 1527, Vasilika Vouton, 71110 Heraklion, Crete, Greece
• Dr. V. Drchal, Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, CZ-182 21 Prague 8, Czech Republic
• Prof. H. Dreysse, IPCMS-GEMME, Universite Louis Pasteur, 23, rue du Loess, BP 20 CR, F-67037 Strasbourg Cedex, France
• Prof. Dr. H. Ebert, Universit"at München, Department Chemie, Physikalische Chemie, Haus E, Butenandtstr. 5-13, D-81377 München, Germany
• Dr. Adam Kiejna, Associate Professor, Institute of Experimental Physics, Uniwersity of Wroclaw, plac M. Borna 9, PL- 50-204 Wroclaw, Poland
• Prof. Janos Kollar, Research Institute for Solid State Physics and Optics, P.O.Box 49, H1525 Budapest, Hungary,
• Ing. Dr. Georg KRESSE, Institut fuer Materialphysik, Universitaet Wien, Sensengasse 8/12, A-1090 Wien, Austria
• Prof. Josef Kudrnovsky, Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, CZ-18221 Prague 8, Czech Republic
• Prof. A. Lichtenstein, University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands
• Assoc. Prof. Nicolas Papanicolaou, Dept. of Physics, University of Ioannina, P.O. Box 1186, GR-45110 Ioannina, Greece
• Prof. dr hab. Krzysztof Parlinski, Head of the Department of Materials Research by Computers, Institute of Nuclear Physics, ul.Radzikowskiego 152, 31-342 Cracow, Poland
• Prof. Anthony T. Paxton, Atomistic Simulation Group, Department of Pure and Applied Physics, Queen's University, Belfast BT7 1NN, United Kingdom
• Prof. Raimund Podloucky, Institute for Physical Chemistry, University of Vienna, Liechtensteinstrasse 22A/1/3, A-1090 Vienna, Austria
• Dr. A. V. Ruban, Center for Atomic-scale Materials Physics and Physics Department, Technical University of Denmark, DK-2800 Lyngby, Denmark
• Dr. S. I. Simak, Department of Applied Physics, Chalmers University of Te chnology andGöteborg University, S-41296 Göteborg, Sweden
• Prof. Hans L. Skriver, Center for Atomic-scale Materials Physics and Physics Department, Technical University of Denmark, DK-2800 Lyngby, Denmark
• Dr. I. Turek, Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Zizkova 22, CZ-616 62 Brno, Czech Republic
• Dr. Levente Vitos, Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044 Stockholm, Sweden
• Prof. Rudolf Zeller, Forschungszentrum Jülich, IFF, 52425 Jülich, Germany