Computational Modeling of Issues in Materials Science

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.

Preface. General Simulation Methods. Investigation of Be diffusion in InGaAs using kick-out mechanism (J. Marcon et al.). Simulations of the elastic response of single-walled carbon nanotubes (C.F. Cornwell, L.T. Wille). Ab Initio and Tight Binding Molecular Dynamics. On the effect of quench rate on the structure of amorphous carbon (V. Rosato et al.). Molecular dynamics in semiconductor physics (S. Ihara, S. Itoh). Quantum effects on phase transitions in high-pressure ice (M. Benoit et al.). Surfaces and Films. Simulation of the deposition and aging of thin island films (P. Bruschi, A. Nannini). Grain effect in electronic properties of silicon epitaxial nanostructures (A.B. Filonov et al.). Polymers. An extended BFM model for simulation of copolymers at an interface. (E. James, C.C. Matthai). Magnetism. Micromagnetic study of ultrathin magnetic films (X. Hu, Y. Kawazoe). Magnetic structure of nonideal Fe/Cr interface (N.S. Yartseva et al.). Electronic Structure. Specific Materials. AsNCa3 at high pressure (P.R. Vansant et al.). Electronic structure of stannous oxide (M. Meyer et al.). Electronic Structure. Methodology. Total-energy tight-binding modelisations of silicon (O.B.M. Hardouin Duparc, M. Torrent). Spin-flip contribution to the "in-plane" conductivity of magnetic multilayers (R.G. Abal et al.). Complex Materials and Alloys. Computational treatment of order–disorder processes by use of the cluster variation method (V.M. Matic). Clusters. First-principles approach to the calculation of electronic spectra in clusters (L. Reining et al.). The growth dynamics of energetic cluster impact films (M. Moseler et al.). Computational model of nonequilibrium phase transitions in a Si–Ge system (R. Černý, P. Přikryl).