Download or read book Interatomic Potential and Structural Stability written by Kiyoyuki Terakura and published by Springer Science & Business Media. This book was released on 2013-03-08 with total page 229 pages. Available in PDF, EPUB and Kindle. Book excerpt: Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.
Download or read book Order and Phase Stability in Alloys written by F. Ducastelle and published by North Holland. This book was released on 1991 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hardbound. The main purpose of this book is to describe the modern tools of solid state physics (in particular, electronic structure calculations and statistical thermodynamics) that enable us to understand ordering effects in alloys and to determine phase diagrams. This approach is used more to throw light on the most important physical mechanisms rather than to be able to make accurate predictions suitable for particular applications. On the other hand, more phenomenological, practically oriented approaches can expand the scope of these new theoretical insights. A second purpose of the book is to show that materials science can provide wonderful and too often ignored examples to test and discuss the most fundamental physical theories. For example, many real alloys on a face centered cubic lattice are marvellous examples of the Ising model on this lattice with many different ordered structures, commensurate or not.The text is therefore defi
Download or read book Computational Materials Design written by Tetsuya Saito and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book consists of ten chapters which outline a wide range of technologies from first-principle calculations to continuum mechanics, with applications to materials design and development. Written with a clear exposition, this book will be invaluable for engineers who want to learn about the modern technologies and techniques utilized in materials design.
Download or read book Theory and Application of Quantum Based Interatomic Potentials in Metals and Alloys written by John A. Moriarty and published by Oxford University Press. This book was released on 2023-08-15 with total page 593 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics. In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.
Download or read book Principles of Nanotechnology written by G. Ali Mansoori and published by World Scientific. This book was released on 2005 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: - Gives unified presentation of many of the major principles in nanotechnology: molecular-based study of condensed matter in small systems. - Authored by an expert in the molecular-based study of matter - Accessible to students, yet of interest to experts - Emphasizes the intrinsic beauty of methods of bottom-up nanotechnology - Includes many full-color figures
Download or read book Phase Diagrams of the Elements written by David A. Young and published by Univ of California Press. This book was released on 2023-12-22 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: The behavior of solid and liquid matter at high pressures and temperatures is best described in a phase diagram, which shows the regions of stability of different phases of the material. Thanks to the diamond-anvil cell, which has made possible much higher pressures, and to new and very accurate theoretical models and methods, Phase Diagrams of the Elements presents the most up-to-date information on the phase behavior of all the chemical elements from hydrogen to fermium. The book summarizes, with the aid of tables and illustrations, the experimental data and the theoretical calculations. Each element is discussed in a separate section. Other chapters deal with methods, the liquid-vapor transition, and an overview of the elements. While comprehensively reviewing all that has been done in this important area, the author also points to questions that need much more experimental and theoretical work.
Download or read book Computer Based Modeling of Novel Carbon Systems and Their Properties written by Luciano Colombo and published by Springer Science & Business Media. This book was released on 2010-08-05 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: During the last twenty years, the multiplicity of potential carbon structures has consistently posed a formidable challenge to theoretical and computational physicists. Several different methods are currently being used to study the structure and the properties of such systems. These methods include simulations based on empirical potentials, tight-binding calculations and density functional theory (DFT). A combination of these methods is needed to make significant progress in the carbon field. This volume provides the reader with a survey of state-of-the-art theoretical and computational contributions featuring novel carbon systems (excluding nanotubes). The chapters are authored by leading researchers who are all actively involved with different aspects of carbon structure and property elucidation. Consequently, a variety of methods are presented to the reader. The editors have successfully compiled an informative book that: • Showcases the latest results in carbon materials • Demonstrates how different theoretical methods are combined • Explains how new carbon structures are predicted Computer-Based Modeling of Novel Carbon Systems and Their Properties is aimed at advanced undergraduates, graduates, and researchers with an interest in computational nanomaterials.
Download or read book Field Theories for Low Dimensional Condensed Matter Systems written by Guiseppe Morandi and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is especially addressed to young researchers in theoretical physics with a basic background in Field Theory and Condensed Matter Physics. The topics were chosen so as to offer the largest possible overlap between the two expertises, selecting a few key problems in Condensed Matter Theory which have been recently revisited within a field-theoretic approach. The presentation of the material is aimed not only at providing the reader with an overview of this exciting frontier area of modern theoretical physics, but also at elucidating most of the tools needed for a technical comprehen sion of the many papers appearing in current issues of physics journals and, hopefully, to enable the reader to tackle research problems in this area of physics. This makes the material a live creature: while not pretending it to be exhaustive, it is tutorial enough to be useful to young researchers as a starting point in anyone of the topics covered in the book.
Download or read book Nanoscale Phase Separation and Colossal Magnetoresistance written by Elbio Dagotto and published by Springer Science & Business Media. This book was released on 2003-01-17 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of the spontaneous formation of nanostructures in single crystals of several compounds is now a major area of research in strongly correlated electrons. These structures appear to originate in the competition of phases. The book addresses nanoscale phase separation, focusing on the manganese oxides known as manganites that have the colossal magnetoresistance (CMR) effect of potential relevance for device applications. It is argued that the nanostructures are at the heart of the CMR phenomenon. The book contains updated information on manganite research directed to experts, both theorists and experimentalists. However, graduate students or postdocs will find considerable introductory material, including elements of computational physics.
Download or read book Atomistic Simulation of Materials written by David J. Srolovitz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.
Download or read book AB Initio Calculation of Phonon Spectra written by J.T. Devreese and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 306 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Advances in High pressure Mineralogy written by Eiji Ohtani and published by Geological Society of America. This book was released on 2007-01-01 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Multifunctional Inorganic Nanomaterials for Energy Applications written by H.P. Nagaswarupa and published by CRC Press. This book was released on 2024-06-19 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multifunctional Inorganic Nanomaterials for Energy Applications provides deep insight into the role of multifunctional nanomaterials in the field of energy and power generation applications. It mainly focuses on the synthesis, fabrication, design, development, and optimization of novel functional inorganic nanomaterials for energy storage and saving devices. It also covers studies of inorganic electrode materials for supercapacitors, membranes for batteries and fuel cells, and materials for display systems and energy generation. Features: Explores computational and experimental methods of preparing inorganic nanomaterials and their multifunctional applications Includes synthesis and performance analysis of various functional nanomaterials for energy storage and saving applications Reviews current research directions and latest developments in the field of energy materials Discusses importance of computational techniques in designing novel nanomaterials Highlights importance of multifunctional applications of nanomaterials in the energy sector This book is aimed at graduate students and researchers in materials science, electrical engineering, and nanomaterials.
Download or read book The Stability of Minerals written by G.D. Price and published by Springer Science & Business Media. This book was released on 2007-11-23 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: 30% discount for members of The Mineralogical Society of Britain and Ireland This volume addresses the fundamental factors that underlie our understanding of mineral behaviour and crystal chemistry - a timely topic given current advances in research into the complex behaviour of solids and supercomputing.
Download or read book Epitaxial Growth of III Nitride Compounds written by Takashi Matsuoka and published by Springer. This book was released on 2018-04-17 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents extensive information on the mechanisms of epitaxial growth in III-nitride compounds, drawing on a state-of-the-art computational approach that combines ab initio calculations, empirical interatomic potentials, and Monte Carlo simulations to do so. It discusses important theoretical aspects of surface structures and elemental growth processes during the epitaxial growth of III-nitride compounds. In addition, it discusses advanced fundamental structural and electronic properties, surface structures, fundamental growth processes and novel behavior of thin films in III-nitride semiconductors. As such, it will appeal to all researchers, engineers and graduate students seeking detailed information on crystal growth and its application to III-nitride compounds.
Download or read book Computer Simulation in Materials Science written by M. Meyer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume collects the contributions! to the NATO Advanced Study Institute (ASI) held in Aussois (France) by March 25 - April 5, 1991. This NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their application to complex systems (glasses, molecular systems . . . ). Several other lectures and seminars focused on the methods of elaboration of interatomic potentials and to a critical presentation of quantum simulation techniques. On the other hand, seminars and poster sessions offered the opportunity to discuss the results of a great variety of simulation studies dealing with materials and complex systems. We hope that these proceedings will be of some help for those interested in simulations of material properties. The scientific committee advises have been of crucial importance in determining the conference program. The directors of the ASI express their gratitude to the colleagues who have participated to the committee: Y. Adda, A. Bellemans, G. BIeris, J. Castaing, C. R. A. Catlow, G. Ciccotti, J. Friedel, M. Gillan, J. P. Hansen, M. L. Klein, G. Martin, S. Nose, L. Rull-Fernandez, J. Valleau, J. Villain. The main financial support has been provided by the NATO Scientific Affairs Division and the Commission of European Communities (plan Science).
Download or read book Atomic Structure Prediction of Nanostructures Clusters and Surfaces written by Cristian V. Ciobanu and published by John Wiley & Sons. This book was released on 2013-02-14 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work fills the gap for a comprehensive reference conveying the developments in global optimization of atomic structures using genetic algorithms. Over the last few decades, such algorithms based on mimicking the processes of natural evolution have made their way from computer science disciplines to solid states physics and chemistry, where they have demonstrated their versatility and predictive power for many materials. Following an introduction and historical perspective, the text moves on to provide an in-depth description of the algorithm before describing its applications to crystal structure prediction, atomic clusters, surface and interface reconstructions, and quasi one-dimensional nanostructures. The final chapters provide a brief account of other methods for atomic structure optimization and perspectives on the future of the field.
