Modelling of Minerals and Silicated Materials

B. Silvi, P. D’Arco0-306-46933-2, 0-792-34333-6, 9780792343332

The modelling of minerals and silicated materials presents a challenge for theoretical solid state physicists, quantum chemists and molecular dynamicists. Its possible applications lie in different fields ranging from earth science to the design of new materials. It is worth noting that the modelling of such materials has been promoted first by the earth science community who need realistic estimates of the high-temperature and high pressure properties of the minerals present in the mantle in order to build realistic models for the dynamics of the earth’s interior. The difficulty of such modelling is due to the diversity of elements and types of bonding involved in such systems and also to the numerous polymorphs which correspond to a given chemical composition. This collection of contributions aims to report on the most efficient and reliable modelling approaches and to give the present state of the art. Audience: Research physicists, chemists and earth scientists whose work involves minerals and silicated materials.

---

Table of contents :
Preliminaries……Page 1
TABLE OF CONTENTS……Page 6
INTRODUCTION……Page 8
The Structural Properties of Silica Using Classical and Quantum Interatomic Forces……Page 12
High Pressure Studies of Mantle Minerals by Ab initio Variable Cell Shape Molecular Dynamics……Page 50
Calculation of Mineral Properties With The Electron Gas Model……Page 74
Advances in Electron-Gas Potential Models:……Page 92
Quantum-Mechanical and Classical Simulations of MG-CA Carbonates……Page 124
The SiO Bond and Electron Density Distributions……Page 168
The Nature of Silicon-Oxygen Bonds in Silica Polymorphs……Page 190
Molecular Dynamics Simulation of Silica with a First-Principles Interatomic Potential……Page 212
Molecular Dynamics Simulation of Silicate Glasses……Page 238
Application of the Partial Charge Model to the Aqueous Chemistry of Silica and Silicates……Page 284
INDEX……Page 346