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Computational mineralogy is fast becoming the most effective and quantitatively accurate method for successfully determining structures, properties and processes at the extreme pressure and temperature conditions that exist within the Earth's deep interior. It is now possible to simulate complex mineral phases using a variety of theoretical computational techniques that probe the microscopic nature of matter at both the atomic and sub-atomic levels. This introductory guide is for geoscientists as well as researchers performing measurements and experiments in a lab, those seeking to identify minerals remotely or in the field, and those seeking specific numerical values of particular physical properties. Written in a user- and property-oriented way, and illustrated with calculation examples for different mineral properties, it explains how property values are produced, how to tell if they are meaningful or not, and how they can be used alongside experimental results to unlock the secrets of the Earth.
List of contents
Part I. Getting Started: 1. Introduction; 2. Atomistic calculations using interatomic potentials; Part II. Statical properties: 3. Density functional theory; 4. Static electronic properties; 5. Origin of colour, optical constants and electronic spectroscopy; 6. Magnetism; 7. Polarisation; 8. Mechanical properties; Part III. Dynamical properties: 9. Lattice dynamics; 10. Density-functional perturbation theory; 11. Dielectric properties; 12. Phonons; 13. Vibrational spectroscopy; 14. A few examples of phonon analysis; 15. Advanced topics in density functional perturbation theory; 16. Molecular dynamics; 17. Analysis of the molecular dynamics simulations; 18. Computational perspectives; References; Index.
About the author
Razvan Caracas is a computational mineral physicist with a background in both geology and materials sciences. He was awarded a Ph.D. from the Catholic University of Louvain prior to a post-doctoral position at the University of Minnesota, a Carnegie Fellowship at the Carnegie Institution of Washington, and a Humboldt Fellowship at the University of Bayreuth. He is a Fellow of the Mineralogical Society of America, a recipient of the Dana Medal of the same society, and a member of the Academia Europaea. He is presently a senior researcher at the Institute de Physique du Globe de Paris, working on a wide range of topics in planetary mineralogy, going from the supercritical state that dominated the protolunar disk, to the internal structure of exoplanets. With the help of atomistic simulations, his work explores the early Earth's evolution – helping to decipher the condensation of the Earth and the Moon, the formation of the primordial atmosphere, and exploring what conditions planets must fulfil to make prebiotic chemistry thrive.
