EMU Notes Volume 4


Chapter 1. Introduction by Carlo M. GRAMACCIOLI

Chapter 2. Thermochemistry, energetic modelling, and systematics (Alexandra NAVROTSKY)

Chapter 3. Computer simulation of structure and properties of minerals by minimisation of atomisation energy (Vadim S. URUSOV)

Chapter 4. Reverse Monte Carlo methods (Martin T. DOVE)

Chapter 5. Ab initio theory of phase transitions and thermoelasticity of minerals (Artem R. OGANOV, John P. BRODHOLT and G. David PRICE)

Part I: A brief geophysical introduction
Part II: Thermoelastic properties
Part III: Phase transitions
Part IV: Simulation methods
Part V: Examples from recent studies

Chapter 6. Vibrational symmetry and spectroscopy (Alessandro PAVESE)

Chapter 7. Quantum-mechanical simulations of the high-pressure behaviour of crystals (Michele CATTI)

Chapter 8. Lattice dynamics, inelastic neutron scattering and thermodynamic properties of minerals (Narayani CHOUDHURY, Samrath Lal CHAPLOT, Subrata GHOSE, Mala N. RAO and Ranjan MITTAL)

I. Introduction
II. Lattice dynamics
III. Inelastic neutron scattering technique
IV. Thermodynamic properties

Chapter 9. Lattice dynamics: Theory and application to minerals (Carlo M. GRAMACCIOLI)

Chapter 10. Diffusion kinetics in minerals: Principles and applications to tecto-metamorphic processes (Jibamitra GANGULY)

Chapter 11. Microscopic strain, macroscopic strain and the thermodynamics of phase transitions in minerals (Michael A. CARPENTER)

Chapter 12. Microscopic-macroscopic relationships in silicates: Examples from IR and Raman spectroscopy and heat capacity measurements (Charles A. GEIGER and Boris A. KOLESOV)

Chapter 13. Atomic displacement parameters from diffraction studies: The experimental evidence (Gilberto ARTIOLI)

Attached to all chapters is an extended list of references

Name and subject index