Download or read book Hartree Fock Slater Method for Materials Science written by Hirohiko Adachi and published by Springer Science & Business Media. This book was released on 2006-03-08 with total page 251 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.
Download or read book X Ray Spectroscopy for Chemical State Analysis written by Jun Kawai and published by Springer Nature. This book was released on 2022-12-15 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on X-ray spectroscopy for chemical state analysis covering X-ray physics, spectroscopic characteristics used for functional and toxic materials, and the author's ideas related to X-ray experiments. This book also provides novel theoretical interpretations of X-ray spectra along with experimental techniques needed for both synchrotron radiation users and laboratory experimentalists. Presenting not only practical information, this book also covers basic knowledge of commercially available spectrometers and the basic physics of optics and electromagnetism related to X-rays. Furthermore, the author introduces the forgotten history of X-ray physics in the beginning of twentieth century. This book is of use for researchers studying catalysts, charge-transfer materials, surface characterization, and toxic trace elements via X-ray spectroscopy for chemical state analysis as well as quantitative analysis.
Download or read book Quantum Chemistry of Solids written by Robert A. Evarestov and published by Springer Science & Business Media. This book was released on 2007-08-16 with total page 559 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.
Download or read book Atomistic and Continuum Modeling of Nanocrystalline Materials written by Laurent Capolungo and published by Springer Science & Business Media. This book was released on 2010-03-17 with total page 409 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomistic and Continuum Modeling of Nanocrystalline Materials develops a complete and rigorous state-of-the-art analysis of the modeling of the mechanical behavior of nanocrystalline (NC) materials. Among other key topics, the material focuses on the novel techniques used to predict the behavior of nanocrystalline materials. Particular attention is given to recent theoretical and computational frameworks combining atomistic and continuum approaches. Also, the most relevant deformation mechanisms governing the response of nanocrystalline materials are addressed and discussed in correlation with available experimental data.
Download or read book Density Functional Methods in Chemistry written by Jan K. Labanowski and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys tems and polymers to organic and organo-metallic molecules, metallic clus ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition al ab initio methods, especially when compared with correlated ab initio methods.
Download or read book Introduction to Wave Scattering Localization and Mesoscopic Phenomena written by Ping Sheng and published by Springer Science & Business Media. This book was released on 2006-08-25 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: Waves represent an important topic of study in physics, mathematics, and engineering. This volume is a resource book for those interested in understanding the physics underlying nanotechnology and mesoscopic phenomena. It aims to bridge the gap between the textbooks and research frontiers in wave related topics.
Download or read book Metals and Ceramics Division Materials Science Annual Progress Report written by Oak Ridge National Laboratory. Metals and Ceramics Division. Office of Materials Science and published by . This book was released on 1975-06-30 with total page 84 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Density Functional Methods in Chemistry and Materials Science written by Michael Springborg and published by John Wiley & Sons. This book was released on 1997-09-09 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: Used in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. Density Functional Methods in Chemistry and Materials Science reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.
Download or read book Polarons in Advanced Materials written by Alexandre S. Alexandrov and published by Springer Science & Business Media. This book was released on 2008-01-11 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book first introduces a single polaron and describes recent achievements in analytical and numerical studies of polaron properties in different e-ph models. It then describes multi-polaron physics as well as many key physical properties of high-temperature superconductors, colossal magnetoresistance oxides, conducting polymers and molecular nanowires, which were understood with polarons and bipolarons.
Download or read book Computational Materials Science written by June Gunn Lee and published by CRC Press. This book was released on 2016-11-25 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.
Download or read book The DV X Molecular Orbital Calculation Method written by Tomohiko Ishii and published by Springer. This book was released on 2014-11-06 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: This multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.
Download or read book Magnetism and Structure in Functional Materials written by Antoni Planes and published by Springer Science & Business Media. This book was released on 2010-02-11 with total page 261 pages. Available in PDF, EPUB and Kindle. Book excerpt: Magnetism and Structure in Functional Materials addresses three distinct but related topics: (i) magnetoelastic materials such as magnetic martensites and magnetic shape memory alloys, (ii) the magnetocaloric effect related to magnetostructural transitions, and (iii) colossal magnetoresistance (CMR) and related manganites. The goal is to identify common underlying principles in these classes of materials that are relevant for optimizing various functionalities. The emergence of apparently different magnetic/structural phenomena in disparate classes of materials clearly points to a need for common concepts in order to achieve a broader understanding of the interplay between magnetism and structure in this general class of new functional materials exhibiting ever more complex microstructure and function. The topic is interdisciplinary in nature and the contributors correspondingly include physicists, materials scientists and engineers. Likewise the book will appeal to scientists from all these areas.
Download or read book Computational Methods in Catalysis and Materials Science written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2015-11-19 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.
Download or read book Plasma Atomic Physics written by Frank B. Rosmej and published by Springer Nature. This book was released on 2021-09-06 with total page 668 pages. Available in PDF, EPUB and Kindle. Book excerpt: Plasma Atomic Physics provides an overview of the elementary processes within atoms and ions in plasmas, and introduces readers to the language of atomic spectra and light emission, allowing them to explore the various and fascinating radiative properties of matter. The book familiarizes readers with the complex quantum-mechanical descriptions of electromagnetic and collisional processes, while also developing a number of effective qualitative models that will allow them to obtain adequately comprehensive descriptions of collisional-radiative processes in dense plasmas, dielectronic satellite emissions and autoionizing states, hollow ion X-ray emissions, polarized atoms and ions, hot electrons, charge exchange, atomic population kinetics, and radiation transport. Numerous applications to plasma spectroscopy and experimental data are presented, which concern magnetic confinement fusion, inertial fusion, laser-produced plasmas, and X-ray free-electron lasers’ interaction with matter. Particular highlights include the development of quantum kinetics to a level surpassing the almost exclusively used quasi-classical approach in atomic population kinetics, the introduction of the recently developed Quantum-F-Matrix-Theory (QFMT) to study the impact of plasma microfields on atomic populations, and the Enrico Fermi equivalent photon method to develop the “Plasma Atom”, where the response properties and oscillator strength distribution are represented with the help of a local plasma frequency of the atomic electron density. Based on courses held by the authors, this material will assist students and scientists studying the complex processes within atoms and ions in different kinds of plasmas by developing relatively simple but highly effective models. Considerable attention is paid to a number of qualitative models that deliver physical transparency, while extensive tables and formulas promote the practical and useful application of complex theories and provide effective tools for non-specialist readers.
Download or read book Internal Friction in Metallic Materials written by Mikhail S. Blanter and published by Springer Science & Business Media. This book was released on 2007-05-17 with total page 553 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a unique collection of experimental data in the field of internal friction, anelastic relaxation, and damping properties of metallic materials. It reviews virtually all anelastic relaxation phenomena ever published. The reader is also supplied with explanations of the basic physical mechanisms of internal friction, a summary of typical effects for different groups of metals, and more than 2000 references to original papers.
Download or read book Bio Inspired and Nanoscale Integrated Computing written by Mary Mehrnoosh Eshaghian-Wilner and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 573 pages. Available in PDF, EPUB and Kindle. Book excerpt: Brings the latest advances in nanotechnology and biology to computing This pioneering book demonstrates how nanotechnology can create even faster, denser computing architectures and algorithms. Furthermore, it draws from the latest advances in biology with a focus on bio-inspired computing at the nanoscale, bringing to light several new and innovative applications such as nanoscale implantable biomedical devices and neural networks. Bio-Inspired and Nanoscale Integrated Computing features an expert team of interdisciplinary authors who offer readers the benefit of their own breakthroughs in integrated computing as well as a thorough investigation and analyses of the literature. Carefully edited, the book begins with an introductory chapter providing a general overview of the field. It ends with a chapter setting forth the common themes that tie the chapters together as well as a forecast of emerging avenues of research. Among the important topics addressed in the book are modeling of nano devices, quantum computing, quantum dot cellular automata, dielectrophoretic reconfigurable nano architectures, multilevel and three-dimensional nanomagnetic recording, spin-wave architectures and algorithms, fault-tolerant nanocomputing, molecular computing, self-assembly of supramolecular nanostructures, DNA nanotechnology and computing, nanoscale DNA sequence matching, medical nanorobotics, heterogeneous nanostructures for biomedical diagnostics, biomimetic cortical nanocircuits, bio-applications of carbon nanotubes, and nanoscale image processing. Readers in electrical engineering, computer science, and computational biology will gain new insights into how bio-inspired and nanoscale devices can be used to design the next generation of enhanced integrated circuits.
Download or read book TMS 2018 147th Annual Meeting Exhibition Supplemental Proceedings written by The Minerals, Metals & Materials Society and published by Springer. This book was released on 2018-02-03 with total page 961 pages. Available in PDF, EPUB and Kindle. Book excerpt: This collection features papers presented at the 147th Annual Meeting & Exhibition of The Minerals, Metals & Materials Society.
