Computer Simulation in Materials Science

This volume collects the contributions! to the NATO Advanced Study Institute (ASI) held in Aussois (France) by March 25 - April 5, 1991. This NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their application to complex systems (glasses, molecular systems . . . ). Several other lectures and seminars focused on the methods of elaboration of interatomic potentials and to a critical presentation of quantum simulation techniques. On the other hand, seminars and poster sessions offered the opportunity to discuss the results of a great variety of simulation studies dealing with materials and complex systems. We hope that these proceedings will be of some help for those interested in simulations of material properties. The scientific committee advises have been of crucial importance in determining the conference program. The directors of the ASI express their gratitude to the colleagues who have participated to the committee: Y. Adda, A. Bellemans, G. BIeris, J. Castaing, C. R. A. Catlow, G. Ciccotti, J. Friedel, M. Gillan, J. P. Hansen, M. L. Klein, G. Martin, S. Nose, L. Rull-Fernandez, J. Valleau, J. Villain. The main financial support has been provided by the NATO Scientific Affairs Division and the Commission of European Communities (plan Science).

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Proceedings of the NATO Advanced Study Institute, Aussois, France, March 25-April 5, 1991

Contenu

1. Classical Simulations.- 1.1 - An Introduction to Molecular Dynamics, with Applications to the Glass Transition.- 1.2 - Molecular Dynamics Simulations at Constant Temperature and Pressure.- 1.3 - Molecular Dynamics of Polyatomic Systems.- 1.4 - Monte Carlo: Choosing which Game to Play.- 1.5 - Lecture Notes on Free-Energy Calculations.- 1.6 - Molecular Dynamics Simulations of Nonequilibrium Phenomena and Rare Dynamical Events.- 1.7 - Transport Properties Computed Linear Response through Weak Coupling to a Bath.- 2. Potentials.- 2.1 - Interionic Potentials: A User's Guide.- 2.2 - Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermolecular Potentials.- 2.3 - The Pseudopotential Approach to the Interatomic Interaction Problem.- 2.4 - Tight-Binding Potentials.- 3. First-Principles Simulations.- 3.1 - Calculating the Properties of Materials from Scratch.- 3.2 - Ab-initio Molecular Dynamics: Principles and Practical Implementation.- 3.3 - Quantum Simulation Using Path Integrals.- 3.4 - The Application of Quantum Monte Carlo to Problems in Electronic Structure.- 4. Applications (I): Atomic Systems.- 4.1 - The Determination of the Elastic Properties of Inhomogeneous Systems Computer Simulation.- 4.2 - Microscopic Modeling of Amorphization Solid State Reactions: Role of Chemical Disorder and Elastic Softening in the Intermetallic Alloy NiZr2.- 4.3 - Atomic Structure and Stability of Quasicrystals.- 5. Applications (II): Molecular systems.- 5.1 - Orientational Disorder and Structural Phase Transitions in Plastic Molecular Crystals.- 5.2 - Structural Organization in Self-Assembled Monolayers.- 6. Applications (III): Potentials.- 6.1 - The Design of Convergent and Transferable Ab-initio Pseudopotentials.- 6.2 - Effect of SpecificFeatures of Electronic Structure on Elastic and Structural Properties of Metals and Alloys.- 6.3 - Density Functional Calculations-a Database for Parameterizing Interatomic Potentials.- 7. Applications (IV): Quantum simulations.- 7.1- Quantum Simulation of Metallic Microclusters.- 7.2 - Plasma Simulations Using the Car-Parrinello Method.- 8. Applications (V): Large time-space scales.- 8.1 - Dissipative and Fluctuating Hydrodynamic Interactions Between Suspended Solid Particles via Lattice-Gas Cellular Automata.- 8.2 - Molecular Simulations of Non-equilibrium Large Scale Phenomena in Fluids.- 8.3 - Simulation of Dislocation Microstructures.- Scientific Committee/Participants.