Theoretical And Computational Methods In Mineral Physics
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Theoretical And Computational Methods In Mineral Physics
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Author : Renata M. Wentzcovitch
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2018-12-17
Theoretical And Computational Methods In Mineral Physics written by Renata M. Wentzcovitch and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-12-17 with Science categories.
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
Microscopic Properties And Processes In Minerals
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Author : Kate Wright
language : en
Publisher: Springer Science & Business Media
Release Date : 1999-10-31
Microscopic Properties And Processes In Minerals written by Kate Wright and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-10-31 with Science categories.
One of the major developments in Earth Sciences in general, and mineralogy in particular, has been the growth of our understanding of the microscopic behaviour of the complex materials that make up the Earth. This has been made possible by advances in our ability to probe minerals at the atomic level, over a large range of pressure and temperature conditions. New experimental techniques include the use of scanning probe microscopies to investigate mineral surfaces, as well as the use of neutron scattering, nuclear spectroscopies and synchrotron radiation to investigate the bonding and structure of minerals. In addition, there have been major developments in computational methods so that it is now possible to calculate the electronic structure of many rock forming materials. The aim of this volume is to give a coherent survey of the latest developments in experimental and theoretical approaches to the study of microscopic propertie~ and processes in minerals. Chapters in the book cover a number of key themes in the mineral sciences such as the behaviour of minerals at extremes of pressure and temperature, ordering in complex silicates, mechanisms of water incorporation in mantle phases, the importance of reactions occurring at the mineral surface, and the ability of computational methods to provide useful, qualitative information on the bulk and surface properties of minerals. The background to several experimental techniques is covered in some detail with examples of relevance to the issues cited above.
Advances In The Theory Of Quantum Systems In Chemistry And Physics
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Author : Philip E. Hoggan
language : en
Publisher: Springer Science & Business Media
Release Date : 2011-11-16
Advances In The Theory Of Quantum Systems In Chemistry And Physics written by Philip E. Hoggan and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-11-16 with Science categories.
Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections: I. Fundamental Theory; II. Model Atoms; III. Atoms and Molecules with Exponential-Type Orbitals; IV. Density-Oriented Methods; V. Dynamics and Quantum Monte-Carlo Methodology; VI. Structure and Reactivity; VII. Complex Systems, Solids, Biophysics. Advances in the Theory of Quantum Systems in Chemistry and Physics is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010.
Static And Dynamic High Pressure Mineral Physics
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Author : Yingwei Fei
language : en
Publisher: Cambridge University Press
Release Date : 2022-10-31
Static And Dynamic High Pressure Mineral Physics written by Yingwei Fei and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-10-31 with Science categories.
A comprehensive review of recent advances and new directions in high pressure mineral research using static and dynamic compression methods.
Applications Of Calorimetry
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Author : Jose Luis Rivera Armenta
language : en
Publisher: BoD – Books on Demand
Release Date : 2022-06-23
Applications Of Calorimetry written by Jose Luis Rivera Armenta and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-06-23 with Science categories.
Calorimetry is used to measure the transfer and exchange of heat. It is a technique that has applications in different research and industrial sectors. It can be applied in kinetic studies as well as to measure physical changes of first- and second-order transitions such as glass transition, melting, and crystallization. It can also be used to evaluate thermodynamic parameters. This book reports on calorimetry in three sections: “Applications in General”, “Calorimetry in Materials”, and “Calorimetry in Biotechnology”.
Spectroscopic Methods In Mineralogy And Material Sciences
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Author : Grant Henderson
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2014-11-21
Spectroscopic Methods In Mineralogy And Material Sciences written by Grant Henderson and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-21 with Science categories.
Spectroscopic Methods in Mineralogy and Material Science covers significant advances in the technological aspects and applications of spectroscopic and microscopic techniques used in the Earth and Materials Sciences. The current volume compliments the now classic Volume 18, Spectroscopic Methods in Mineralogy and Geology, which became an essential resource to many scientists and educators for the past two decades. This volume updates techniques covered in Volume 18, and introduces new techniques available for probing the secrets of Earth materials, such as X-ray Raman and Brillouin spectroscopy. Other important topics including Transmission Electron Microscopy (TEM) and Atomic Force Microscopy (AFM) are also covered.
Basis Sets In Computational Chemistry
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Author : Eva Perlt
language : en
Publisher: Springer Nature
Release Date : 2021-05-06
Basis Sets In Computational Chemistry written by Eva Perlt and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-05-06 with Science categories.
This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.
High Pressure Geochemistry Mineral Physics
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Author : S. Mitra
language : en
Publisher: Elsevier
Release Date : 2004-12-11
High Pressure Geochemistry Mineral Physics written by S. Mitra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-12-11 with Science categories.
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.
Materials Modelling Using Density Functional Theory
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Author : Feliciano Giustino
language : en
Publisher: OUP Oxford
Release Date : 2014-05-15
Materials Modelling Using Density Functional Theory written by Feliciano Giustino and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-05-15 with Science categories.
This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrödinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, and engineering who are approaching for the first time the study of materials at the atomic scale. The inspiring principle of the book is borrowed from one of the slogans of the Perl programming language, 'Easy things should be easy and hard things should be possible'. Following this philosophy, emphasis is placed on the unifying concepts, and on the frequent use of simple heuristic arguments to build on one's own intuition. The presentation style is somewhat cross disciplinary; an attempt is made to seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set of references to the original scientific literature and by exercises where all key steps and final results are indicated in order to facilitate learning. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory.
An Introduction To High Pressure Science And Technology
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Author : Jose Manuel Recio
language : en
Publisher: CRC Press
Release Date : 2016-01-05
An Introduction To High Pressure Science And Technology written by Jose Manuel Recio and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-01-05 with Science categories.
An Introduction to High-Pressure Science and Technology provides you with an understanding of the connections between the different areas involved in the multidisciplinary science of high pressure. The book reflects the deep interdisciplinary nature of the field and its close relationship with industrial applications.Thirty-nine specialists in high