Computer Modelling of Electronic and Atomic Processes in Solids

ISBN-13: 9789401063876 / Angielski / Miękka / 2012 / 341 str.

R.C. Tennyson;Arnold E. Kiv

Opis

This publication presents the proceedings of the NATO Advanced Research Workshop (ARW) on Computer Modelling of Electronic and Atomic Processes in Solids. This ARW was held at Szklarska Poreba, Wroclaw, Poland from May 20 -23, 1996, and brought together scientists from Canada, England, Germany, Israel, Latvia, Poland, Russia, Switzerland, United States, Ukraine and Uzbekistan. The NATO Advanced Research Workshops program is designed to increase collaboration and exchange of knowledge between the Eastern and Western scientific communities. This particular NATO ARW has already succeeded in that effort, and has spawned collaboration agreements and programs. One joint project in space materials has led to the launch of an experiment to the Russian MIR space station. This NATO ARW was also fortunate to be held concurrently with a workshop of the Wroclaw Technical University, in the same location, which focused on glass materials, thus providing for a larger scientific audience for a number of presentations of both groups. The primary emphasis of this ARW was on computer models, ranging from fundamental atomic, molecular and electronic structures and processes, through to macroscopic descriptions of materials in terms of their structure and properties. Various elements discussed in these proceedings include environmental effects, predictions of properties, correlations with experiments and material performance parameters. Applications to space and electronics were emphasized.

Spis treści

Preface. Flow Chart. Atomic and Molecular Processes. 1. New Mechanisms of Radiation Defect Creation in Space Conditions; E.P. Britavskaya, et al. 2. Computer Simulation of Catalytic Systems; M.A. Nygren, et al. 3. Application of Green-Function Method to Molecular Systems; P.W.M. Jacobs, et al. 4. Computer Simulation of HTSC Structures and Processes; V.V. Kirsanov, et al. 5. Semi-Empirical Simulation of Radiation Defects in Oxide Materials; E. Kotomin. 6. Cluster Model in Surface Science; V.V. Kovalchuk, et al. 7. Modelling of Inhomogeneity in Solid Coatings Obtained from Water Suspensions; D.B. Lukatsky, E. Rysiakiewicz-Pasek. 8. Quantum Mechanical Simulations in Semiconductor Materials Science: The Tight Binding Molecular Dynamics Approach; D. Maric, L. Colombo. 9. Molecular Dynamics Study of Self-Organization of Polymer Liquid Crystals; A.I. Melker, A.N. Efleev. 10. Molecular Dynamics Study of Self-Organization and Compression of an Amorphous Polymer; A.I. Melker, et al. 11. Modelling Nonmetal Surface Damage Created by Multiply-Charged Ions; E. Parilis. 12. Modelling of Local Centres of Icosahedral Symmetry in Solids and Fullerenes; A.B. Roitsin, et al. 13. Modelling Structure and Defects in Zeolites; A.A. Sokol, C.R.A. Catlow. 14. The Nature of a Photo-Induced Metastable State in SI:H; F.T. Umarova, Z.M. Khakimov. 15. The Molecular Dynamics Simulation of Contact Melting: Four-Component Ionic Systems; V.S. Znamenski, I.N. Pavlenko. Electronic Structure and Processes. 16. The Molecular Dynamics Simulationof Interactions in Shock-Compressed Systems; V.S. Znamenski, et al. Electronic Structure and Processes. 17. Combined Density Functional and Configurational Interaction Method for the Electronic Structure of Solids with Impurities; I.V. Abarenkov. 18. Configurations of Point Defects in Silicon Under Critical Concentrations; R.M. Balabay, N.V. Grishchenko. 19. Hybrid Quantum-Mechanical and Potential Models for Studies in Solids; A.H. Harker. 20. Mechanisms of Destruction of Solid Surfaces Induced by Electron Excitations; E.A. Kiv. 21. New Method of Computer Simulation of Defect Configurations in Semiconductors; Z.M. Khakimov, F.T. Umarova. 22. Computer Modelling of Dielectric Properties of Composite Materials; V.V. Novikov, O.P. Poznansky. 23. Simulation of Recombination Processes in Porous Silicon; Ya.O. Roizin, et al. 24. Quantum Mechanical Modelling of Exciton and Hole Self-Trapping in Ionic Crystals; A.L. Shluger, V.E. Puchin. 25. Correlation Between Electronic Structure and Atomic Configurations in Disordered Solids; Yu.N. Shunin, K.K. Schwartz. Structure and Properties. 26. Monte Carlo Computational Techniques for Prediction of Atomic Oxygen Erosion of Materials; B.A. Banks, T.J. Stueber. 27. Structural Models of Photosensitivity of Polycrystal Films; A. Gokhman, et al. 28. Predictive Models of Erosion Processes in LEO Space Environment: A Basis for Development of an Engineering Software; J.I. Kleiman, et al. 29. Computer Simulations and Experimental Studies of Ion Implantation in Polymers for Erosion Resistance Improvement; Z.A. Iskanderova, et