Computer Modelling of Electronic and Atomic Processes in Solids

ISBN-13: 9780792344032 / Angielski / Twarda / 1997 / 356 str.

Roderick Tennyson; R. C. Tennyson; Arnold E. Kiv

Opis

This study focuses on the development and application of computer models for the analysis of various solid materials at the atomic, molecular and macroscopic levels. Many of the papers incorporate environmental effects in the computer models, including space effects such as atomic oxygen, radiation, charged ions, microparticle impacts, temperature and photoexcitation.

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 Simulation of 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 al. 30. Computer Modelling of the Anomalous Ultrasound Attenuation in Glasses; E.P. Niknonova, V.N. Solovjev. 31. The Fractal Models of Defects Growth in Solids; M. Rybaczuk. 32. Computer Model for M/OD Impact Damage Assessment on Spacecraft Materials; R.C. Tennyson, G. Shortliffe. Appendix A. Appendix B. Index.