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Symposium H

of the

2004 E-MRS meeting

May 24 – 28, 2004

Atomic Scale Materials Design: Modelling and Characterization

Strasbourg, France

            The symposium H of the 2004 E-MRS meeting was dedicated to “Atomic Scale Materials Design : Modelling and Characterization” and mostly devoted to atomic scale simulations reproducing microscopic and macroscopic properties of materials fabricated with different techniques and tested under various experimental conditions. The aim was to promote and validate modelling techniques that can replace, at least in part, the costly and lengthy technological runs needed to design materials and devices. A large number of experimental results obtained using recent characterization techniques were also selected. The purpose was to bring together scientists from both experimental and modelling field and to encourage modelling works tightly related to those experimental results which could validate predictive simulation tools. 

This symposium was organized by the European network ATOMCAD from RTN activity of the EU-UHP programme. We would like to acknowledge their support.

         The symposium lasted three full days of the meeting. 119 contributions were selected for either oral or poster presentation including 17 invited speakers. In order to cover the wide range of materials science disciplines, the contributions were scattered over the eight following sessions.

            I – A large session has been devoted to “Oxide Materials” which has covered the developing field of conventional and alternative gate oxides in microelectronics, but also their more traditional applications in various other fields,

II – A session on “Semiconductor Materials” with special emphasis on modelling and characterization of the properties of semiconductors used in ultimate microelectronics devices,

III – A session on “Metals and Inter-metallic Materials” with main interest in the electronic structure bulk alloys and defects in metals,

IV – A session on “Polymer Materials” directed towards weak interactions and their optical properties,

V – A session on “Surfaces” including surface processes and hetero-structure properties,

VI – A session on “Nanostructure Properties” where new questions are raised and where interesting answers have been recently brought,

VII – A session on “Deposition Techniques and Growth” where recent advances in modelling deposition techniques have been reported,

VIII – Finally, a session on “Quantum Investigation of Complex Systems” has been organized where recent progresses in quantum modelling and in the catalysis field were presented.

            A total of 51 contributions have been presented orally during the above sessions. The remaining submitted papers were reported during a complementary poster session. Researchers from a total of 35 countries from four continents were actually present. A large number of papers with authors from several countries, and not only European states, were presented. This trend shows the growing collaboration at the international level, in the field of materials modelling and characterization.

            The symposium was an opportunity for European researchers belonging to four continents to meet, to exchange results and to prepare new collaborations, particularly within the new European programmes open to scientists from all countries. Moreover, presence of researchers from all over the world, especially USA and Japan, through invited papers and normal contributions led to fruitful discussions between participants on the future trends of the discipline of computational materials science.

            The conclusion is that computation is going to be more and more used in the design of materials due to three parallel trends. First, the computation power are increasing in terms of computing speed as well as storage capacities, making possible the treatment of systems at nanometre scale and over long experimental periods.

Second, the consequence has been the development of new algorithms and new interaction potentials, allowing meaningful quantitative calculations that may well reproduce experimental results.

Third, the size reduction which is the present trend, at least in the field of microelectronic devices and the rising nanotechnology discipline, are about to cross ( or has already crossed in some applications) the increasing curve of system sizes that may be used in computers. Therefore, the actual device sizes can be simulated before fabrication.

            We (the symposium chairmen) were assisted in the organization of then meeting by the scientific committee comprised of G. Gilmer, Lawrence Livermore National laboratory, USA, J. Labanowski, Ohio Supercomputer Centre, USA, J.L. Leray, Commissariat a l’Energie Atomique, France, Y. Chabal, Rutgers University, USA, A. Bagaturyans, Kintec, Russia, M. Jaraiz, Valladolid University, Spain, K. Raghavachari, Indiana University, USA, T. Vrotsov, MSTD lab., Dallas, USA, M. Scheffler, Max Planck Institute Berlin, Germany.

            The selected papers from the invited, oral and poster contributions at the symposium will be published in a special issue of the journal “Computational Materials Science”. Through the articles presented within this issue, we are able to provide a lasting record of our meeting and to present the spirit and flavour of the symposium. There has been a long tradition of computational materials science represented at the European Materials Research Society meetings, and in past years the symposia dedicated to this topic have been topical and representative of current research within the field. We hope that you will find that the 2004 symposium H lives up this tradition.

            Finally, we would like to thank the E-MRS for having accepted to host this symposium and will hope to have the opportunity to organize similar symposia in the future in order to update the state of the art in this field of research.

Alain Estève              Mehdi Djafari Rouhani      Jim Greer      Anatoli Korkin

LAAS-CNRS              Toulouse University              NMRC                       NanoGiga

France                         France                                     Ireland             USA