Computational Modeling of Issues in Materials Science

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Oktober 1998



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.


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. Cornwall, 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. AsNCa 3 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. Cerny, P. Prikryl).
EAN: 9780444205148
ISBN: 0444205144
Untertitel: Sprache: Englisch.
Erscheinungsdatum: Oktober 1998
Seitenanzahl: 480 Seiten
Format: gebunden
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