ALBERT

Description / Table of Contents: Spectroscopy is the study of the interaction between matter and radiation and spectroscopic methods measure this interaction by measuring the radiative energy of the interaction in terms of frequency or wavelength or their changes. A variety of spectroscopic methods saw their first applications in mineralogical studies in the early 1960s and 1970s and since then have flourished where today they are routinely employed to probe both the general nature of mineralogical and geochemical processes as well as more atom specific interactions. In 1988, a Reviews in Mineralogy volume (Volume 18) was published on Spectroscopic Methods in Mineralogy and Geology by Frank Hawthorne (ed). The volume introduced the reader to a variety of spectroscopic techniques that, up to that time, were relatively unknown to most of the mineralogical and geochemical community. The volume was a great success and resulted in many of these techniques becoming main stream research tools. Since 1988, there have been many significant advances in both the technological aspects of these techniques and their applications to problems in Earth Sciences in general while the range and breadth of the techniques currently employed have greatly expanded since those formative years. The current volume compliments the original volume and updates many of the techniques. In addition, new methods such as X-ray Raman and Brillouin spectroscopy have been added, as well as non-spectroscopic chapters such as Transmission Electron Microscopy (TEM) and Atomic Force Microscopy (AFM) for completeness. The first chapter by Lavina et al. introduces the reader to current X-ray diffraction methods, while those of Newville and Henderson et al. separately cover the widely used techniques of EXAFS and XANES. The new in situ high-pressure technique of X-ray Raman is covered in the chapter by Lee et al. There is an emphasis in all these chapters on synchrotron based methods which continues in the Luminescence chapter by Waychunas. Chapters on high resolution TEM and its associated spectroscopies, and X-ray photoelectron spectroscopy are covered by Brydson et al., and Nesbitt and Bancroft, respectively. The study of mineral surfaces by Atomic Force Microscopy has been covered by Jupille. UV/Vis and IR spectroscopies are described in the chapters by Rossman, Clark et al., Della Ventura et al., and Hofmeister. Rossman’s chapter covers the basics of UV/Vis while Clark et al. describes the detection of materials in the Solar system utilizing UV and IR methods. Synchrotron-based IR imaging is covered by Della Ventura et al. and errors and uncertainties associated with IR and UV/Vis data are covered in the chapter by Hofmeister. Photon/phonon interactions such as Raman and Brillouin are outlined by Neuville et al. and Speziale et al. The latter technique is relatively new outside the fields of condensed matter and minerals physics but is gaining increasing use as interest in elastic properties and anomalous behaviors at high pressure continues to grow. The chapters by Stebbins and Xue, and Pan and Nilges outline the current status of magnetic resonance methods such as NMR and EPR, respectively. Finally the last three chapters have been included for completeness and cover the basics of the theoretical simulations that are carried out to investigate phases beyond accessible experimental pressure-temperature ranges, as well as aiding in the interpretation of experimental spectra (Jahn and Kowalski), the high pressure methods that are now commonly employed for many spectroscopic studies (Shen and Wang) and finally a chapter on methods used in high-temperature melt and crystallization studies (Neuville et al.).

Description / Table of Contents: Arsenic is perhaps history’s favorite poison, often termed the "King of Poisons" and the "Poison of Kings" and thought to be the demise of fiction’s most famous ill-fated lovers. The toxic nature of arsenic has been known for millennia with the mineral realgar (AsS), originally named “arsenikon” by Theophrastus in 300 B.C.E. meaning literally "potent." For centuries it has been used as rat poison and as an important component of bactericides and wood preservatives. Arsenic is believed to be the cause of death to Napoleon Bonaparte who was exposed to wallpaper colored green from aceto-arsenite of copper (Aldersey-Williams 2011). The use of arsenic as a poison has been featured widely in literature, film, theatre, and television. Its use as a pesticide made it well known in the nineteenth century and it was exploited by Sir Arthur Conan Doyle in the Sherlock Holmes novel The Golden Pince-Nez (Conan-Doyle 1903). The dark comedy Arsenic and Old Lace is a prime example of arsenic in popular culture, being first a play but becoming famous as a movie. Arsenic has figured prominently not only in fiction but in historical crimes as well (Kumar 2010). A high profile case of the mid-nineteenth century involved a hydrotherapist, Dr. Thomas Smethurst, who was accused of using arsenic to poison a woman he had befriended (Wharton 2010). Based on analytical evidence from a renowned toxicologist, Alfred Swaine Taylor, a death sentence was imposed, however Taylor had to confess that his apparatus was contaminated. The verdict was overturned after public opinion was voiced against it and a plea for clemency was made to Queen Victoria. In recent years, arsenic has been recognized as a widespread, low-level, natural groundwater contaminant in many parts of the world, particularly in places such as West Bengal and Bangladesh, where it has given rise to chronic human-health issues. Long-term exposure to arsenic has been shown to cause skin lesions, blackfoot disease, and cancer of the skin, bladder, and lungs, and is also associated with developmental effects, cardiovascular disease, neurotoxicity, and diabetes (WHO 2012). Arsenate’s toxicity is caused by its close chemical similarities to phosphate; it uses a phosphate transport system to enter cells. Arsenic occurs in many geological environments including sedimentary basins, and is particularly associated with geothermal waters and hydrothermal ore deposits. It is often a useful indicator of proximity to economic concentrations of metals such as gold, copper, and tin, where it occurs in hydrothermally altered wall rocks surrounding the zones of economic mineralization. Arsenic is commonly a persistent problem in metal mining and there has been significant effort to manage and treat mine waste to mitigate its environmental impacts. This volume compiles and reviews current information on arsenic from a variety of perspectives, including mineralogy, geochemistry, microbiology, toxicology, and environmental engineering. The first chapter (Bowell et al. 2014) presents an overview of arsenic geochemical cycles and is followed by a chapter on the paragenesis and crystal chemistry of arsenic minerals (chapter 2; Majzlan et al. 2014). The next chapters deal with an assessment of arsenic in natural waters (chapter 3; Campbell and Nordstrom 2014) and a review of thermodynamics of arsenic species (chapter 4; Nordstrom et al. 2014). The next two chapters deal with analytical measurement and assessment starting with measuring arsenic speciation in solids using x-ray absorption spectroscopy (chapter 5; Foster and Kim 2014). Chapter 6 (Leybourne and Johannesson 2014) presents a review on the measurement of arsenic speciation in environmental media: sampling, preservation, and analysis. In chapter 7 (Amend et al. 2014) there is a review of microbial arsenic metabolism and reaction energetics. This is followed by an overview of arsenic toxicity and human health issues (chapter 8; Mitchell 2014) and an assessment of methods used to characterize arsenic bioavailability and bioaccessibility (chapter 9; Basta and Jurasz 2014). This leads into chapter 10 (Craw and Bowell 2014), which describes the characterization of arsenic in mine waste with some examples from New Zealand, followed by a chapter on the management and treatment of arsenic in mining environments (chapter 11; Bowell and Craw 2014). The final three chapters are in-depth case studies of the geochemistry and mineralogy of legacy arsenic contamination in different historical mining environments: the Giant gold mine in Canada (chapter 12; Jamieson 2014), the Sierra Nevada Foothills gold belt of California (chapter 13; Alpers et al. 2014), and finally, the hydrogeochemistry of arsenic in the Tsumeb polymetallic mine in Namibia (chapter 14; Bowell 2014).

Description / Table of Contents: The chapters in this volume represent an extensive compilation of the material presented by the invited speakers at a short course on Diffusion in Minerals and Melts held prior (December 11-12, 2010) to the Annual fall meeting of the American Geophysical Union in San Francisco, California. The short course was held at the Napa Valley Marriott Hotel and Spa in Napa, California and was sponsored by the Mineralogical Society of America and the Geochemical Society. Because diffusion plays a critical role in numerous geological processes, petrologists and geochemists (as well as other geologists and geophysicists) often apply diffusion data and models in a range of problems, including interpretation of the age of rocks and thermal histories, conditions for formation and retention of chemical compositional and isotopic zoning in minerals, controls on bubble sizes in volcanic rocks, and processes influencing volcanic eruptions. A major challenge in the many applications of diffusion data is for researchers to find relevant and reliable data. For example, diffusivities determined in different labs may differ by orders of magnitude. Sometimes the differences are a result of limitations not recognized in certain diffusion studies due to the materials or methodologies used. For example, diffusivities determined through bulk analyses are often orders of magnitude greater than those obtained from directly measured diffusion profiles; the former are often affected by cracks, extended defects and/or other additional diffusion paths whose influence may not be recognized without direct profiling. Differences in depth resolution of analytical techniques may also contribute to discrepancies among measured diffusivities, as can the occurrence of non-diffusional processes (e.g., convection, crystal dissolution or surface reaction) that may compromise or complicate diffusion experiments and interpretations of results. Sometimes the discrepancies among datasets may be due to subtle variations in experimental conditions (such as differing oxygen fugacities, pressures, or variations in H2O content of minerals and melts used in respective experimental studies). Experts in the field may be able to understand and evaluate these differences, but those unfamiliar with the field, and even some experimental practitioners and experienced users of diffusion data, may have difficulty discerning and interpreting dissagreements among diffusion findings. For those who want to investigate diffusion through experiments, it is critical to understand the advantages and limitations of various experimental approaches and analytical methods in order to optimize future studies, and to obtain a clear sense of the "state of the art" to put their own findings in perspective with earlier work. Two early books were important landmarks in diffusion studies in geology. One was a special publication by Carnegie Institution of Washington edited by Hofmann et al. (1974) titled Geochemical Transport and Kinetics. The other was a Reviews of Mineralogy volume edited by Lasaga and Kirkpatrick (1981) titled Kinetics of Geochemical Processes. Various recent tomes are available on diffusion theory in metallurgy, chemical engineering, materials science, and geology (e.g., Kirkaldy and Young 1987; Shewmon 1989; Cussler 1997; Lasaga 1998; Glicksman 2000; Balluffi et al. 2005; Mehrer 2007; Zhang 2008) and the mathematics of solving diffusion problems (e.g., Carslaw and Jaeger 1959; Crank 1975). There have also been summaries of geologically relevant diffusion data (e.g., Freer 1981; Brady 1995), review articles and book chapters presenting diffusion data for specific mineral phases (e.g., Yund 1983; Giletti 1994; Cherniak and Watson 2003) and for specific species in minerals and melts (e.g., Chakraborty 1995; Cole and Chakraborty 2001; Watson 1994) and applications of diffusion in geology (e.g., Ganguly 1991; Watson and Baxter 2007; Chakraborty 2008). However, there is no single resource that reviews and evaluates a comprehensive collection of diffusion data for minerals and melts, and previously published summaries of geologically-relevant diffusion data predate the period in which a large proportion of the existing reliable diffusion data have been generated. This volume of Reviews in Mineralogy and Geochemistry attempts to fill this void. The goal is to compile, compare, evaluate and assess diffusion data from the literature for all elements in minerals and natural melts (including glasses). Summaries of these diffusion data, as well as equations to calculate diffusivities, are provided in the chapters themselves and/or in online supplements. Suggested or assessed equations to evaluate diffusivities under a range of conditions can be found in the individual chapters. The aim of this volume is to help students and practitioners to understand the basics of diffusion and applications to geological problems, and to provide a reference for and guide to available experimental diffusion data in minerals and natural melts. It is hoped that with this volume students and practitioners will engage in the study of diffusion and the application of diffusion findings to geological processes with greater interest, comprehension, insight, and appreciation. This volume begins with three general chapters. One chapter presents the basic theoretical background of diffusion (Zhang 2010), including definitions and concepts encountered in later chapters. This chapter is not meant to be comprehensive, as detailed, book-length treatments of diffusion theory can be found in other sources. Some discussion of advanced topics of diffusion theory and mechanisms can be found in individual chapters throughout the volume, including models for diffusion in melts (Lesher 2010), multi-species diffusion (Zhang and Ni 2010), multicomponent diffusion (Liang 2010; Ganguly 2010), and defect chemistry (Chakraborty 2010; Cherniak and Dimanov 2010; Van Orman and Crispin 2010). Diffusion data for minerals and melts are most commonly obtained through experimental studies which require analyses of the experimental products; these considerations are reflected in the topics of the next two chapters. For readers who are interested in carrying out experimental research or understanding experimental results and diffusion data, the second general chapter (Watson and Dohmen 2010) covers experimental methods in diffusion studies, with focus on nontraditional and emerging methods. Additional discussion of experimental methods in diffusion studies is provided in Ganguly (2010) and Farver (2010). The third general chapter reviews a range of analytical techniques applied in analyses of diffusion experiments (Cherniak et al. 2010). Experimental methods and analytical techniques are also described in other chapters in the context of discussion of specific diffusion studies. The next five chapters are on diffusion in melts (including glasses), focusing on natural melts relevant in geological systems. Zhang and Ni (2010) discuss the diffusion of H, C and O in silicate melts, which involves multi-species diffusion, where one species (such as molecular H2O) may contribute to the diffusion of two elements (such as H and O in this case). They also assess the relative importance of various diffusing species, and extract oxygen diffusion data in hydrous silicate melts from diffusion data for water. Behrens (2010) offers a thorough review and evaluation of noble gas diffusion data for natural silicate melts and industrial glasses. Lesher (2010) elaborates on the various diffusion models for self diffusion, tracer diffusion, isotopic diffusion and trace element diffusion. Zhang et al. (2010) summarize available diffusion data (focusing on effective binary diffusivities) of all elements in silicate melts. Liang (2010) presents a systematic assessment of multicomponent diffusion studies for silicate melts. The next eleven chapters review and evaluate diffusion data for minerals. Farver (2010) reviews H and O diffusion data for a range of mineral phases and examines the effect of oxygen, hydrogen and water fugacities on diffusion. Noble gas diffusion in minerals, notably diffusion of the important radiogenic nuclides 40Ar and 4He for application in closure temperature determinations and thermochronometry, is reviewed by Baxter (2010). Ganguly (2010) assesses cation diffusion data in garnet, with discussion of multicomponent diffusion in garnet and its geological applications. Chakraborty (2010) focuses on diffusion in (Fe,Mg)2SiO4 polymorphs (olivine, wadsleyite and ringwoodite) with a discussion of the role of defects in diffusion and the effects of pressure on diffusion in these phases. Diffusion of major and trace elements in pyroxenes, amphibole, and mica is discussed by Cherniak and Dimanov (2010). Cherniak (2010a) reviews diffusion data for feldspars, examining the effects of feldspar composition on diffusion in this common crustal mineral. Cherniak (2010d) summarizes diffusion data for the silicate phases quartz, melilite, silicate perovskite, and mullite. Van Orman and Crispin (2010) discuss diffusion in oxide minerals including periclase, magnesium aluminate spinel, magnetite, and rutile, and explore the intricacies of defect chemistry and its effects on diffusion in these deceptively simple compounds. Cherniak (2010b) reviews diffusion in the accessory minerals zircon, monazite, apatite, and xenotime, phases important in geochronologic studies. Diffusion in other minerals, including carbonates, sulfide minerals, fluorite and diamond, is reviewed by Cherniak (2010c). Brady and Cherniak (2010) take a broad overview of extant diffusion data for minerals, examining possible relations among diffusivities for various mineral phases and diffusants to assess trends and correlations that may be of value in developing or refining predictive models and empirical relations. The next two chapters discuss the specialized topics of grain-boundary diffusion and computational methods for determining diffusion coefficients. Dohmen and Milke (2010) present existing data for grain boundary diffusion in polycrystalline materials, discuss theoretical underpinnings and the different types of grain-boundary diffusion regimes, and outline mathematical treatments and experimental approaches for quantifying grain-boundary diffusion. Computation of diffusion coefficients using ab initio methods and molecular dynamics simulations are reviewed by De Koker and Stixrude (2010) with focus on recent progress and what the future may bring for these rapidly-developing techniques. The final chapter is devoted to geological applications of diffusion data (Mueller et al. 2010). The applications outlined include not only forward problems of applying diffusion theory and data to infer rates and extents of diffusion-related processes, but also inverse problems of thermochronology and geospeedometry.

Description / Table of Contents: Carbon in Earth is an outgrowth of the Deep Carbon Observatory (DCO), a 10-year international research effort dedicated to achieving transformational understanding of the chemical and biological roles of carbon in Earth (http://dco.ciw.edu). Hundreds of researchers from 6 continents, including all 51 coauthors of this volume, are now engaged in the DCO effort. This volume serves as a benchmark for our present understanding of Earth's carbon - both what we know and what we have yet to learn. Ultimately, the goal is to produce a second, companion volume to mark the progress of this decadal initiative. This volume addresses a range of questions that were articulated in May 2008 at the First Deep Carbon Cycle Workshop in Washington, DC. At that meeting 110 scientists from a dozen countries set forth the state of knowledge about Earth's carbon. They also debated the key opportunities and top objectives facing the community. Subsequent deep carbon meetings in Bejing, China (2010), Novosibirsk, Russia (2011), and Washington, DC (2012), as well as more than a dozen smaller workshops, expanded and refined the DCO's decadal goals. The 20 chapters that follow elaborate on those opportunities and objectives. A striking characteristic of Carbon in Earth is the multidisciplinary scientific approach necessary to encompass this topic. The following chapters address such diverse aspects as the fundamental physics and chemistry of carbon at extreme conditions, the possible character of deep-Earth carbon-bearing minerals, the geodynamics of Earth's large-scale fluid fluxes, tectonic implications of diamond inclusions, geosynthesis of organic molecules and the origins of life, the changing carbon cycle through deep time, and the vast subsurface microbial biosphere (including the hidden deep viriosphere). Accordingly, the collective authorship of Carbon in Earth represents laboratory, field, and theoretical researchers from the full range of physical and biological sciences.

Description / Table of Contents: This volume presents an extended review of the topics conveyed in a short course on Geothermal Fluid Thermodynamics held prior to the 23rd Annual V.M. Goldschmidt Conference in Florence, Italy (August 24–25, 2013). Geothermal fluids in the broadest sense span large variations in composition and cover wide ranges of temperature and pressure. Their composition may also be dynamic and change in space and time on both short and long time scales. In addition, physiochemical properties of fluids such as density, viscosity, compressibility and heat capacity determine the transfer of heat and mass by geothermal systems, whereas, in turn, the physical properties of the fluids are affected by their chemical properties. Quantitative models of the transient spatial and temporal evolution of geochemical fluid processes are, therefore, very demanding with respect to the accuracy and broad range of applicability of thermodynamic databases and thermodynamic models (or equations of state) that describe the various datasets as a function of temperature, pressure, and composition. The application of thermodynamic calculations is, therefore, a central part of geochemical studies of very diverse processes ranging from the aqueous geochemistry of near surface geothermal features including chemosynthesis and thermal biological activity, through the utilization of crustal reservoirs for CO2 sequestration and engineered geothermal systems to the formation of magmatic-hydrothermal ore deposits and, even deeper, to the de-volatilization of subducted oceanic crust and the transfer of subduction fluids and trace elements into the mantle wedge. Application of thermodynamics to understand geothermal fluid chemistry and transport requires essentially three parts: first, equations of state to describe the physiochemical system; second, a geochemical model involving minerals and fluid species; and, third, values for various thermodynamic parameters from which the thermodynamic and chemical model can be derived. The two biggest current hurdles for comprehensive geochemical modeling of geothermal systems are …

Description / Table of Contents: Global climate change with substantial global warming may be the most important environmental challenge facing the world. Geologic carbon sequestration (GCS), in concert with energy conservation, increased efficiency in electric power generation and utilization, increased use of lower carbon intensity fuels, and increased use of nuclear energy and renewable sources, is now considered necessary to stabilize atmospheric levels of greenhouse gases and global temperatures at values that would not severely impact economic growth and the quality of life on Earth. Geological formations, such as depleted oil and gas fields, unmineable coal beds, and brine aquifers, are likely to provide the first large-scale opportunity for concentrated sequestration of CO2. The specific scientific issues that underlie subsurface sequestration technology involve the effects of fluid flow combined with chemical, thermal, mechanical and biological interactions between fluids and surrounding geologic formations. Complex and coupled interactions occur both rapidly as the stored material is emplaced underground, and gradually over hundreds to thousands of years. The long sequestration times needed for effective storage, the large scale of GCS globally necessary to significantly impact atmospheric CO2 levels, and the intrinsic spatial variability of subsurface formations provide challenges to both scientists and engineers. A fundamental understanding of mineralogical and geochemical processes is integral to the success of GCS. Large scale injection experiments will be carried out and monitored in the next decade provides a unique opportunity to test our knowledge of fundamental hydrogeology, geochemistry and geomechanics.

Description / Table of Contents: 'Building materials' as a generic term encompasses steel, aluminum, copper and a range of metal alloys, glass and glaze, particulate materials like sand, gravel, or crushed rock, and natural stone of sedimentary, igneous or metamorphic origin. Each of these materials sees a wide range of applications, from structural/bearing via functional to merely ornamental and decorative. The wide range of 'building materials' application is achieved through an equally wide range of processing, from use 'as is' (e.g., stacking boulders to make a retaining wall), through simple re-dimensioning and fitting (e.g., splitting and sizing of roofing slate) to purification and complex treatment in multi-stage processing (e.g., glass, Portland cement clinker, concreting). The use of building materials, their applications and processing has changed considerably with the development of civilization and technology. Consequently, comprehensive coverage of building materials, applications, processing and history would require multiple volumes. This volume contains a selection of papers on the applied mineralogy of cement and concrete, by far the most popular modern building material by volume, with an annual production exceeding 9 billion cubic meters, and steadily growing. Not even all 'concrete' topics can be covered by a single volume, but an interesting assortment was finally obtained. The seven chapters deal with mineralogy and chemistry of (alumina) clinker production and hydration (Pöllmann), alternative raw clinkering materials to reduce CO2 emission (Justnes), assessment of clinker constituents by optical and electron microscopy (Stutzman), industrial assessment of raw materials, cement and concrete using X-ray methods in different applications (Meier et al.), in situ investigation of clinker and cement hydration based on quantitative crystallographic phase analysis (Aranda et al.), characterization and properties of supplementary cementitious materials (SCMs) to improve cement and concrete properties (Snellings et al.), and deleterious alkali-aggregate reaction (AAR) in concrete (Broekmans).

Description / Table of Contents: The chapters in this volume represent a compilation of the material presented by the invited speakers at a short course on August 21-23, 2011 called “Sulfur in Magmas and Melts and its Importance for Natural and Technical Processes.” This Mineralogical Society of America and the Geochemical Society sponsored short course was held at the Hotel der Achtermann, in Goslar, Germany following the 2011 Goldschmidt Conference in Prague, Czech Republic. Following a nice overview in chapter 1 by the organizers Harald Behrens and James Webster, this volume is divided into 4 parts. 1. Analytical and Spectroscopic Methods -- chapters 2 and 3 2. Physical and Chemical Properties of S-Bearing Silicate Melts -- chapters 4-7 3. Constraints from Natural and Experimental Systems -- chapters 8-11 4. Natural and Technical Applications -- chapters 12-16

Description / Table of Contents: The chapters in this volume represent 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. Mineral physics is one of the three pillars of geophysics, the other two being geodynamics and seismology. Geophysics advances by close cooperation between these fields. As such, mineral physicists investigate properties of minerals that are needed to interpret seismic data or that are essential for geodynamic simulations. To be useful, mineral properties must be investigated in a wide range of pressures, temperatures, and chemical compositions. The materials and conditions in the interior of Earth and other terrestrial planets present several challenges. The chemical composition of their mantles is complex with at least five major oxide components and tens of solid phases. Today, these challenges are being addressed by a combination of experimental and computational methods, with experiments offering precise information at lower pressures and temperatures, and computations offering more complete and detailed information at conditions more challenging to experiments. While bulk properties of materials are fundamental to understanding a planet’s state, atomistic inspection of these complex materials are fundamental to understanding their properties. A connection is then established between atomic and planetary scale phenomena, which mineral physicists are in a unique position to appreciate. This book presents a set of review articles offering an overview of contemporary research in computational mineral physics. Fundamental methods are discussed and important applications are illustrated. The opening chapter by John Perdew and Adrienn Ruzhinszky discusses the motivation, history, and expressions of Kohn-Sham Density Functional Theory (DFT) and approximations for exchange and correlation. This is the established framework for investigation of a condensed matter system’s ground state electronic density and energy. It also discusses the recent trend to design higher-level semi-local functionals, with solid state applications in mind. It presents arguments in favor of semi-local approximations for condensed matter and discusses problematic cases where fully non-local approximations are needed. The following article by Yan Zhao and Donald Truhlar, demonstrates current research in search of appropriate exchange and correlation energy functionals. It reviews the performance of families of local, semi-local, and fully non-local exchange and correlation functionals: the so-called “Minnesota” functionals. These new functionals have been designed to give broad accuracy in chemistry and perform very well in difficult cases where popular functionals fail badly. The prospects for their successful applications are encouraging. Stefano Baroni, Paolo Gianozzi, and Eyvaz Isaev, introduce Density Functional Perturbation Theory, a suitable technique to calculate vibrational properties of extended materials using a combination of density functional theory and linear response techniques. This method gives very accurate phonon frequencies which, in combination with the quasi-harmonic approximation, allow one to study thermal properties of materials. The next chapter by Renata Wentzcovitch, Yonggang Yu, and Zhongqing Wu review the applications of density functional perturbation theory to the investigation thermodynamic properties and phase relations in mantle minerals. The series of studies summarized in this review have explored the accuracy of DFT within its most popular approximations for exchange and correlation energy in combination with the quasiharmonic approximation to offer results with useful accuracy for geophysical studies. The following article by Renata Wentzcovitch, Zhongqing Wu, and Pierre Carrier, summarizes the combination of the quasiharmonic approximation with elasticity theory to investigate thermoelastic properties of minerals at conditions of the Earth interior. Some unfamiliar but essential aspects of the quasiharmonic approximation are discussed. Thermoelastic properties of minerals are essential to interpret seismic observations. Therefore, some examples of interpretation of seismic structures are reviewed. The article by David Ceperley, returns to the fundamental theme of calculations of ground state energy in condensed matter and introduces Quantum Monte Carlo methods. These methods treat exactly the quantum many-body problem presented by a system of electrons and ions. They treat electrons as particles rather than a scalar charge-density field, as done by DFT. These are computationally intensive methods but the only exact ones. The following article by Lubos Mitas and Jindrich Kolorenc, reviews applications of these methods to transition metals oxides, materials that have some aspects in common with mantle minerals. One of the examined systems, FeO, is a most important component of mineral solid solutions. Matteo Cococcioni continues exploring the same theme. He discusses a modified density functional useful for addressing cases like FeO, which are untreatable by standard DFT. The DFT + Hubbard U method (DFT+U) is a practical approximate method that enables investigations of electronically and structurally complex systems, like minerals. The application of this method to a contemporary and central problem in mineral physics, pressure and temperature induced spin-crossovers in mantle minerals, is reviewed in the next chapter by Han Shu, Koichiro Umemoto, and Renata Wentzcovitch. The geophysical implications of the spin-crossover phenomenon, an electronic transition, are still unclear but some possibilities are suggested. Michael Ammann, John Brodholt, and David Dobson discuss simulations of bulk ionic diffusion. This property plays an important role in chemical exchange between and within crystalline and melt phases. It plays an important role in the kinetics of phase transitions, compositional zoning, mineral growth, and other important geochemical processes. It can also control rheological properties, especially in the diffusion creep regime, and thus the time scale of mantle convection. This is a very difficult property to investigate at combined pressures and temperature conditions of the mantle, therefore, calculations play a very important role in this area. Phillip Carrez and Patrick Cordier discuss modeling of dislocations and plasticity in deep Earth materials. This article focuses on recent developments in dislocation modeling and applications to our understanding of how the direction of mantle flow is recorded in polycrystalline texture. Next, the article by Stephen Stackhouse and Lars Stixrude, discusses theoretical methods for calculating lattice thermal conductivity in minerals, which controls the cooling of Earth’s core. Measurements of thermal conductivity at lower mantle conditions are very challenging to experiments and calculations are a valuable alternative to learning about this property. This article describes the most common methods to calculate this property and presents a review of studies of the lattice thermal conductivity of periclase. Artem Oganov discusses the prediction of high pressure crystal structures. A genetic algorithm for structural prediction is described and numerous applications predicting new phases with novel properties and phases that can explain experimental data so far not understood is presented. This is a most recent development on the subject of structural predictions, a subject that has been pursued by simulations for several decades now. The possibility of predicting structure and composition by this method is also pointed out. Koichiro Umemoto and Renata Wentzcovitch continue on the same theme of structural prediction by a different approach: combination of phonon calculations and variable cell shape molecular dynamics. The former indicates unstable displacement modes in compressed structures; the latter searches for structures resulting from the superposition of these unstable modes to the compressed lattice. This approach is illustrated with the search of mineral structures at multi-Mbar pressures that are still challenging to static or dynamic compression experiments, but have great interest in view of the discovery of terrestrial exoplanets with several Earth masses. The following chapter by Koichiro Umemoto is on simulations of phase transitions on a different class of planet forming material: H2O-ice. Ice has a rich phase diagram but many of its phase relations are unknown: large hysteresis precludes their direct measurements in manageable time scales. Therefore, calculations acquire special significance but they are also challenging, the main reasons being the description of hydrogen bond by DFT and hydrogen disorder. Dario Alfè presents a review of first principles calculations of properties of iron at Earth’s core conditions. This chapter includes examples of applications of multiple techniques used in studies of high temperature properties, structure, and melting lines. Results from Quantum Monte Carlo are compared with those from DFT, and results from molecular dynamics simulations are contrasted with predictions of quasiharmonic theory. These comparisons are instructive and illustrate the breadth of research in computational mineral physics. The following chapter by Bijaya Karki turns to DFT based simulations of another type of melt: ionic silicates and oxides. The article discusses the methodology used in these simulations and specially developed methods to analyze the results. The properties of interest are high temperature equations of state, thermodynamics properties, atomic and electronic structure, and self-diffusion and viscosity. Visualization of atomic motion is one of the valuable approaches discussed to gain insight into changes in melt structure with pressure and temperature. These studies are illustrated for 3 melts along the MgO-SiO2 join. The following three articles are devoted primarily to the introduction of inter-atomic potentials of broad applicability and relatively high accuracy, and applications to large scale simulations. The first article by Julian Gale and Kate Wright describes the current status of the derivation of force-fields and their applications to static and lattice dynamic calculations in mineral physics. This is done in the context of the General Utility Lattice Program (GULP), which has become quite popular. A selection of applications illustrating the possibilities of this code is then presented. Victor Vinograd and Bjoern Winkler illustrate another important type of application of force-field models: an efficient cluster expansion method to investigate binary mineral solid solutions. The article focuses on a rock-salt system but the technique is general. This type of problem is central to mineral physics and ingenious combinations of first principles methods, force-field models, and purely parameterized free energy expressions, combined with molecular dynamics and Monte Carlo techniques are necessary to address this problem. The predictive treatment of properties of ionic solid solutions is a major challenge in mineral physics. Mark Ghiorso and Frank Spera discuss long duration large scale molecular dynamics simulations using empirical pair-potentials. This article illustrates the concrete requirements on the number of atoms and time scales necessary to obtain information on transport properties such as shear viscosity and lattice thermal conductivity using Green-Kubo theory. These more than 1000-atom and pico-second simulations also improve the statistics in the estimation of equilibrium properties. Finally, the article by Lars Stixrude and Carolina Lithgow-Bertelloni on the thermodynamics of Earth’s mantle, gives an overview of how the elucidation of materials behavior governs planetary processes. It explains how the complexity of the Earth’s mantle demands methods that are complementary to first principles calculations and experiments. These methods must allow one to interpolate among and extrapolate from results on minerals with limited compositions to the full chemical richness of the silicate mantle. It then illustrates how the derived properties of multi-phase multi-component systems are used to address mantle heterogeneity on multiple length scales, ranging from that of the subducting slab to the possibility of mantle-wide radial variations in bulk composition.