Computer Modeling in Inorganic Crystallography
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Table of contents
- Contentsix
- Prefacev
- Contributorsvii
- Chapter 1. Need and Scope of Modelling Techniques1
- SECTION ONE: METHODOLOGIESa
- Chapter 2. Bond Valence Methods23
- Chapter 3. Lattice Energy and Free Energy Minimization Techniques55
- Chapter 4. Molecular Dynamics Methods83
- Chapter 5. Simulated Annealing and Structure Solution117
- Chapter 6. Reverse Monte Carlo Methods for Structural Modelling151
- Chapter 7. Defects, Surfaces and Interfaces185
- Chapter 8. Electronic Structure201
- SECTION TWO: CASE STUDIES220
- Chapter 9. Silicates and Microporous Materials221
- Chapter 10. High-Tc Superconductors241
- Chapter 11. Molecular Crystals
- Chapter 12. Amorphous Solids295
- Index333
Computer simulation techniques are now having a major impact on almost all areas of the physical and biological sciences. This book concentrates on the application of these methods to inorganic materials, including topical and industrially relevant systems including zeolites and high Tc superconductors.
The central theme of the book is the use of modern simulation techniques as a structural tool in solid state science. Computer Modelling in Inorganic Crystallography describes the current range of techniques used in modeling crystal structures, and strong emphasis is given to the use of modeling in predicting new crystal structures and refining partially known structures. It also reviews new opportunities being opened up by electronic structure calculation and explains the ways in which these techniques are illuminating our knowledge of bonding in solids.
Key Features
* Includes a thorough review of the technical basis of relevant contemporary methodologies including minimization, Monte-Carlo, molecular dynamics, simulated annealing methods, and electronic structure methods
* Highlights applications to amorphous and crystalline solids
* Surveys simulations of surface and defect properties of solids
* Discusses applications to molecular and inorganic solids
The central theme of the book is the use of modern simulation techniques as a structural tool in solid state science. Computer Modelling in Inorganic Crystallography describes the current range of techniques used in modeling crystal structures, and strong emphasis is given to the use of modeling in predicting new crystal structures and refining partially known structures. It also reviews new opportunities being opened up by electronic structure calculation and explains the ways in which these techniques are illuminating our knowledge of bonding in solids.
Key Features
* Includes a thorough review of the technical basis of relevant contemporary methodologies including minimization, Monte-Carlo, molecular dynamics, simulated annealing methods, and electronic structure methods
* Highlights applications to amorphous and crystalline solids
* Surveys simulations of surface and defect properties of solids
* Discusses applications to molecular and inorganic solids