Y. Kawazoe - Böcker

The Symposium D, entitled Computational Modeling of Issues in Materials Science was presented at the combined 1997 International Conference on Applied Materials/European Materials Research Society Spring meeting (ICAM'97/E-MRS'97) held in Strasbourg (France) from 16-20 June 1997.

Those who attended came from all five continents with participants coming from as far away as South Africa, Australia and Eastern Europe. There were 14 invited talks, 54 contributed papers, and 62 posters presented at the symposium.

Computational materials science has truly emerged as a field in itself. The range of phenomena studied and the variety of techniques used indicate that the subject has sufficiently matured that technologically relevant information can now be routinely extracted from computational modeling. These models increasingly use atomistic information from which macroscopic parameters may be determined.

Several papers showed that parallel computers will play a major role in the further development of the field. The Car-Parrinello method emerged as a workhorse for the most advanced simulations which the advent of faster hardware and diffusion of computer codes has brought within easy reach of many research groups. How to consistently go from the micro- to the macro-scale remains one of the great unsolved puzzles in computational materials science and was the subject of much discussion at the symposium. The interdisciplinary side of computational studies of matter was demonstrated in several talks, where authors borrowed methods from nuclear physics, fluid dynamics, and other subjects.

This was a very productive symposium with new collaborations started, many novel ideas generated and a large amount of information disseminated. The meeting gave an excellent idea of the status of computational materials service anno 1997.

The field of cluster sciences is currently attracting considerable interest, not only from a fundamental viewpoint but also in relation to future applications to electronic, optical and magnetic devices. Synthesizing specific clusters as a component of useful nanostructures or controlling them as an assembly of nanocomposites is the ultimate aim. In order to understand how to synthesize individual clusters or to investigate properties such as chemical reaction, structural stability, response to external fields, aggregation and phase transitions, a variety of first-principles and empirical calculations and related computer simulations have been performed alongside numerous experiments. This book compiles and collates recent theoretical and experimental advances in the field and demonstrates how the harmony between theory and experiment is contributing to the continuing rapid progress. It will be of interest to both researchers as well as students and newcomers seeking an up-to-date review.

The field of cluster science is currently attracting considerable interest, not only from a fundamental standpoint, but also through its future applications to electronic, optical, magnetic, and other devices. Synthesizing specific clus­ ters as a unit of useful nanostructures or controlling them as an assembly of nanocomposites is one of the ultimate purposes in this field. In order to understand how to synthesize individual clusters and t_o investigate physical properties, chemical reactions, structural stability, response to external fields, aggregation, phase transition, and other aspects of clusters, a great deal of effort has gone into experiment, theory and computer simulation in this area. This is presumably motivated by the fact that a high level of collaboration between theoretical and experimental researchers is particularly important for progress in the field of cluster science. The present book aims to collect together recent advances in this rapidly growing field. The authors are all active researchers, collaborating both ex­ perimentally and theoretically in this field, and most of them have regularly participated in the IMR Workshop, held for three years starting from 1998 at the Institute for Materials Research in Tohoku University. This book is suitable for both theoretical and experimental researchers and also for re­ searchers and graduate students working in related subjects, who wish to overview recent advances in the field.