Computer Simulation in Materials Science [E-Book] : Interatomic Potentials, Simulation Techniques and Applications / edited by Madeleine Meyer, Vassilis Pontikis.
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. Introduc...
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Full text |
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Personal Name(s): | Meyer, Madeleine, editor |
Pontikis, Vassilis, editor | |
Imprint: |
Dordrecht :
Springer Netherlands,
1991
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Physical Description: |
IX, 548 p. online resource. |
Note: |
englisch |
ISBN: |
9789401135467 |
DOI: |
10.1007/978-94-011-3546-7 |
Series Title: |
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NATO ASI Series, Series E: Applied Sciences ;
205 |
Subject (LOC): |
- 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 Specific Features 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.