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Mineral physics 2

Credits: 3
Responsable : Razvan Caracas
Class structure : 18h Course, 12h Practice

Content :

1. Beyond the static approximations. Derivatives of the energy during small perturbations. Lattice vibrations and dielectric properties.

2. Dynamical matrix. Phonon frequencies and corresponding atomic displacement patterns. Vibrational spectroscopy. Raman and infrared spectra. Dielectric tensors and dynamical charges.

3. Analysis of the vibrational spectra. Stable structures, thermodynamics, construction of phase diagrams. Analysis of instabilities. Prediction of phase transitions.

4. Melts and glasses. Melting curves. Molecular dynamics. How to do a Molecular Dynamics simulation ? What is the most important ingredient to do a MD simulation ? What are the other ingredients to do MD simulations ? Ensembles, thermostats, barostats, and other technicalities. Analysis of results : structure and speciation, diffusion, viscosity, etc.

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