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Symposium A

of the

2002 E-MRS meeting

June 18 – 21 , 2002

Strasbourg, France The symposium A of the 2002 E-MRS meeting was dedicated to “Atomic Scale Materials design” 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 modeling techniques that can replace, at least in part, the costly and lengthy technological runs needed to design materials and devices. This symposium was organized jointly by two European networks : ATOMCAD from RTN activity of the EU-IHP programme and the psi –k network. We would like to acknowledge their support.

The symposium lasted four days covering the whole range of the 2002 E-MRS meeting. 107 contributions were selected for either oral or poster presentation including 11 invited speakers. In order to cover the wide range of materials science disciplines, the contributions were scattered over the seven following sessions.

I – A “General” session on the new methods and fast algorithms recently developed to simulate the properties of materials.

II – A “Semiconductor” session mainly devoted to the properties of bulk semiconductors.

III – A session on “Spin Systems” interested in bulk and thin film magnetic materials.

IV – A session on “Nanotechnology”, related to molecular devices.

V – A large session on “Catalysis” which is a field where scientific interest is growing.

VI – A session on “Biomolecules and Polymers” where new questions are raised and where interesting answers have been recently brought.

VII – A final large session on “CVD and Growth” which one of the major issues in the development of future microelectronic devices.`

A total of 40 contributions have been presented orally during the above sessions. The remaining submitted papers were reported during two complementary poster sessions. The presented papers will be published in the “Computational Materials Science” journal. Researchers from a total of 27 countries were actually present and participated to the symposium.
The symposium was an opportunity for European researchers belonging to ATOMCAD and psi –k networks to meet, to exchange results and to prepare new collaborations within the European future perspectives. 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 treatment of systems at nanometer 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 organisation of the meeting by the scientific committee comprised of G. Gilmer, Agere, USA; H. Goronki, Motorola, USA; M. Jaraiz, University of Valladolid, Spain; J. Labanowski, Ohio Supercomputer Center, USA; J.-L.Leray, Commissariat a l'Energie Atomique CEA/DAM, France; P. Lindan, University of Kent, UK; D. Pettifor, Oxford University, UK; M. Scheffler, Fritz Haber Institute, Germany; T. Vrotsos, Texas Instruments, USA; G. Wachutka, Technische Universität München, Germany.

The selected papers from the invited, oral and poster contributions at the symposium have been 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 material science represented at the European Material 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 2002 Symposium A lives up to 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.