High Pressure Geochemistry Mineral Physics

Significant achievements have been made at the cross-roads of physics and planetary science. In the second half of the twentieth century, the discipline of planetary sciences has witnessed three major episodes which have revolutionized its approach and content: (i) the plate-tectonic theory, (ii) human landing and discoveries in planetary astronomy and (iii) the extraordinary technical advancement in high P-T studies, which have been abetted by a vast improvement in computational methods. Using these new computational methods, such as first principles including ab initio models, calculations have been made for the electronic structure, bonding, thermal EOS, elasticity, melting, thermal conductivity and diffusivity. In this monograph, the boundaries of the definitions of a petrologist, geochemist, geophysicist or a mineralogist have been willfully eliminated to bring them all under the spectrum of "high-pressure geochemistry" when they deal with any material (quintessentially a chemical assemblage) - terrestrial or extraterrestrial - under the conditions of high-pressure and temperature. Thus, a petrologist using a spectrometer or any instrument for high-pressure studies of a rock or a mineral, or a geochemist using them for chemical synthesis and characterization, is better categorized as a "high-pressure geochemist" rather than any other kind of disciplinarian. The contents of this monograph bring together, under one cover, apparently disparate disciplines like solid-earth geophysics and geochemistry as well as material science and condensed-matter physics to present a thorough overview of high pressure geochemistry. Indeed, such interdisciplinary activities led to the discovery of new phenomena such as high P-T behaviour in metal oxides (e.g. Mott transition), novel transitions such as amorphization, changes in order-disorder in crystals and the anomalous properties of oxide melts.

A comprehensive review of recent advances and new directions in high pressure mineral research using static and dynamic compression methods.

Volume 37 of Reviews in Mineralogy, divided into three sections, begins with an overview (Chapter 1) of the remarkable advances in the ability to subject minerals-not only as pristine single-crystal samples but also complex, natural mineral assemblages-to extreme pressure-temperature conditions in the laboratory. These advances parallel the development of an arsenal of analytical methods for measuring mineral behavior under those conditions. This sets the stage for section two (Chapters 2-8) which focuses on high-pressure minerals in their geological setting as a function of depth. This top-down approach begins with what we know from direct sampling of high-pressure minerals and rocks brought to the surface to detailed geophysical observations of the vast interior. The third section (Chapters 9-19) presents the material fundamentals, starting from properties of a chemical nature, such as crystal chemistry, thermochemistry, element partitioning, and melting, and moving toward the domain of mineral physics such as melt properties, equations of state, elasticity, rheology, vibrational dynamics, bonding, electronic structure, and magnetism. The Review thus moves from the complexity of rocks to their mineral components and finally to fundamental properties arising directly from the play of electrons and nuclei. This volume was prepared for a short course by the same title, organized by Russell J. Hemley and Ho-kwang Mao and sponsored by the Mineralogical Society of America, December 4-6, 1998 on the campus of the University of California at Davis.

Volume 71 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Theoretical and Computational Methods in Mineral Physics held prior (December 10-12, 2009) to the Annual fall meeting of the American Geophysical Union in San Francisco, California. The meeting was held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California. Contents: Density functional theory of electronic structure: a short course for mineralogists and geophysicists The Minnesota density functionals and their applications to problems in mineralogy and geochemistry Density-functional perturbation theory for quasi-harmonic calculations Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory First principles quasiharmonic thermoelasticity of mantle minerals An overview of quantum Monte Carlo methods Quantum Monte Carlo studies of transition metal oxides Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations Simulating diffusion Modeling dislocations and plasticity of deep earth materials Theoretical methods for calculating the lattice thermal conductivity of minerals Evolutionary crystal structure prediction as a method for the discovery of minerals and materials Multi-Mbar phase transitions in minerals Computer simulations on phase transitions in ice Iron at Earth’s core conditions from first principles calculations First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties Lattice dynamics from force-fields as a technique for mineral physics An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system Large scale simulations Thermodynamics of the Earth’s mantle

Knowledge of the relation between sonic velocity in sediments and rock lithology is one of the keys to interpreting data from seismic sections or from acoustic logs of sedimentary sequences. Reliable correlations of rock velocity with other petrophysical parameters, such as porosity or density, are essential for calculating impedance models for synthetic seismic sections (BIDDLE et al. , 1992; CAMPBELL and STAFLEU, 1992) or identifying the origin of reflectivity on seismic lines (SELLAMI et al. , 1990; CHRISTENSEN and SZYMANSKI, 1991). Velocity is thus an important parameter for correlating lithological with geophysical data. Recent studies have increased our understanding of elastic rock properties in siliciclastic or shaly sediments. The causes for variations in velocity have been investigated for siliciclastic rocks (VERNIK and NUR, 1992), mixed carbonate siliciclastic sediments (CHRISTENSEN and SZYMANSKI, 1991), synthetic sand-clay mixtures (MARION et aI. , 1992) or claystones (JAPSEN, 1993). The concepts derived from these studies are however only partly applicable in pure carbonates. Carbon ates do not have large compositional variations that are, as is the case in the other sedimentary rocks, responsible for velocity contrasts. Pure carbonates are character ized by the lack of any clay or siliciclastic content, but are mostly produced and deposited on the top or on the slope of isolated or detached carbonate platforms, that have no hinterland as a source of terrigeneous material (WILSON, 1975; EBERLI, 1991).