Author: Andrea TravePublisher:
ISBN:
Category :
Languages : en
Pages : 105
Book Description
Nous avons reconnu, en général, le rôle prédominant joué par les atomes d'oxygène pour la caractérisation de la silice comprimée.
Ab Initio Molecular Dynamics with Ultrasoft Pseudopotentials at Constant Pressure
Author: Andrea TravePublisher:
ISBN:
Category :
Languages : en
Pages : 105
Book Description
Nous avons reconnu, en général, le rôle prédominant joué par les atomes d'oxygène pour la caractérisation de la silice comprimée.
Conceptual Foundations of Materials
Author: Publisher: Elsevier
ISBN: 0080464572
Category : Science
Languages : en
Pages : 245
Book Description
The goal of this Volume "Conceptual Foundations of Materials: A standard model for ground- and excited-state properties" is to present the fundamentals of electronic structure theory that are central to the understanding and prediction of materials phenomena and properties. The emphasis is on foundations and concepts. The Sections are designed to offer a broad and comprehensive perspective of the field. They cover the basic aspects of modern electronic structure approaches and highlight their applications to the structural (ground state, vibrational, dynamic and thermodynamic, etc.) and electronic (spectroscopic, dielectric, magnetic, transport, etc.) properties of real materials including solids, clusters, liquids, and nanostructure materials. This framework also forms a basis for studies of emergent properties arising from low-energy electron correlations and interactions such as the quantum Hall effects, superconductivity, and other cooperative phenomena. Although some of the basics and models for solids were developed in the early part of the last century by figures such as Bloch, Pauli, Fermi, and Slater, the field of electronic structure theory went through a phenomenal growth during the past two decades, leading to new concepts, understandings, and predictive capabilities for determining the ground- and excited-state properties of real, complex materials from first principles. For example, theory can now be used to predict the existence and properties of materials not previously realized in nature or in the laboratory. Computer experiments can be performed to examine the behavior of individual atoms in a particular process, to analyze the importance of different mechanisms, or just to see what happen if one varies the interactions and parameters in the simulation. Also, with ab initio calculations, one can determine from first principles important interaction parameters which are needed in model studies of complex processes or highly correlated systems. Each time a new material or a novel form of a material is discovered, electronic structure theory inevitably plays a fundamental role in unraveling its properties. - Provides the foundations of the field of condensed matter physics - An excellent supplementary text for classes on condensed matter physics/solid state physics - Volume covers current work at the forefront - Presentations are accessible to nonspecialists, with focus on underlying fundamentals
Ab Initio Molecular Dynamics
Author: Dominik MarxPublisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503
Book Description
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Molecular Materials with Specific Interactions - Modeling and Design
Author: W. Andrzej SokalskiPublisher: Springer Science & Business Media
ISBN: 140205372X
Category : Science
Languages : en
Pages : 597
Book Description
Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.
Spectroscopic Methods in Mineralogy and Material Sciences
Author: Grant HendersonPublisher: Walter de Gruyter GmbH & Co KG
ISBN: 161451786X
Category : Science
Languages : en
Pages : 820
Book Description
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.
Theoretical and Computational Methods in Mineral Physics
Author: Renata M. WentzcovitchPublisher: Walter de Gruyter GmbH & Co KG
ISBN: 150150844X
Category : Science
Languages : en
Pages : 504
Book Description
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
SiC Power Materials
Author: Zhe Chuan FengPublisher: Springer Science & Business Media
ISBN: 3662098776
Category : Technology & Engineering
Languages : en
Pages : 464
Book Description
This book reviews the progress achieved in SiC research and development, particularly over the past 10 years. It presents the essential properties of 3C-, 6H- and 4H-SiC polytypes including structural, electrical, optical, surface and interface properties; describes existing key SiC devices and also the challenges in materials growth and device fabrication of the 21st century.
First-Principles Prediction of Structures and Properties in Crystals
Author: Dominik KurzydlowskPublisher: MDPI
ISBN: 3039216708
Category : Science
Languages : en
Pages : 128
Book Description
The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
High-Pressure Crystallography
Author: Andrzej KatrusiakPublisher: Springer Science & Business Media
ISBN: 140202102X
Category : Science
Languages : en
Pages : 574
Book Description
Despite the tremendous advances in the techniques and equipment for carrying out high-pressure crystallography, the application or exploration of the high-pressure variable in detailed structural studies remains rare. The chapters in this book provide a set of lecture notes and supplementary material for a course on high pressure crystallography. The material comprises state-of-the-art reviews of high-pressure experiments using X-ray and neutron diffraction techniques at synchrotron and neutron facilities and in the laboratory, as well as complementary experimental high-pressure techniques and theoretical methods for investigating matter at elevated pressures. The materials studies range from elemental solids and liquids to inorganic compounds, minerals, organic compounds, clathrates and pharmaceutical compounds, to large biological molecules such as proteins and viruses. The book provides a reference for workers in high-pressure science wishing to learn more about crystallography and for established crystallographers potentially interested in high pressure as a variable, as well as an introductory guide to new researchers in the field.
Synthesis, Properties and Applications of Ultrananocrystalline Diamond
Author: Dieter M. GruenPublisher: Springer Science & Business Media
ISBN: 1402033222
Category : Science
Languages : en
Pages : 410
Book Description
We are pleased to present the Proceedings of the NATO Advanced Research Workshop “Syntheses, Properties and Applications of Ultrananocrystalline Diamond” which was held June 7-10, 2004 in St. Petersburg, Russia. The main goal of the Workshop was to provide a forum for the intensive exchange of opinions between scientists from Russia and NATO countries in order to give additional impetus to the development of the science and applications of a new carbon nanostructure, called ultrananocrystalline diamond (UNCD) composed of 2-5 nm crystallites. There are two forms of UNCD, dispersed particles and films. The two communities of researchers working on these two forms of UNCD have hitherto lacked a common forum in which to explore areas of scientific and technological overlap. As a consequence, the two fields have up to now developed independently of each other. The time had clearly come to remedy this situation in order to be able to take full advantage of the enormous potential for societal benefits to be derived from exploiting the synergistic relationships between UNCD dispersed particulates and UNCD films. The NATO sponsored ARW therefore occurred in a very timely manner and was successful in beginning the desired dialogue, a precondition for making progress toward the above stated goal. The discovery of UNCD completes a triadof nanostructured carbonswhich includes fullerenes and nanotubes.