Download or read book The Augmented Plane Wave Method and Ab Initio Phonon Frequency Calculations written by D. C. Hendry and published by . This book was released on 1978 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 Augmented Plane Wave Method written by Terry L. Loucks and published by . This book was released on 1967 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Materials Under Extreme Conditions written by A. K. Tyagi and published by Elsevier. This book was released on 2017-01-13 with total page 872 pages. Available in PDF, EPUB and Kindle. Book excerpt: Materials Under Extreme Conditions: Recent Trends and Future Prospects analyzes the chemical transformation and decomposition of materials exposed to extreme conditions, such as high temperature, high pressure, hostile chemical environments, high radiation fields, high vacuum, high magnetic and electric fields, wear and abrasion related to chemical bonding, special crystallographic features, and microstructures. The materials covered in this work encompass oxides, non-oxides, alloys and intermetallics, glasses, and carbon-based materials. The book is written for researchers in academia and industry, and technologists in chemical engineering, materials chemistry, chemistry, and condensed matter physics. Describes and analyzes the chemical transformation and decomposition of a wide range of materials exposed to extreme conditions Brings together information currently scattered across the Internet or incoherently dispersed amongst journals and proceedings Presents chapters on phenomena, materials synthesis, and processing, characterization and properties, and applications Written by established researchers in the field
Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff and published by Cambridge University Press. This book was released on 2006-06-29 with total page 339 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
Download or read book Zentropy written by Zi-Kui Liu and published by CRC Press. This book was released on 2024-08-23 with total page 755 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book compiles selected publications authored or co-authored by the editor to present a comprehensive understanding of following topics: (1) fundamentals of thermodynamics, Materials Genome®, and zentropy theory; (2) zentropy theory for prediction of positive and negative thermal expansions. It is noted that while entropy at one scale is well represented by standard statistical mechanics in terms of probability of individual configurations at that scale, the theory capable of counting total entropy of a system from different scales is lacking. The zentropy theory provides a nested form for configurational entropy enabling multiscale modeling to account for disorder and fluctuations from the electronic scale based on quantum mechanics to the experimental scale based on statistical mechanics using free energies of individual configurations rather than their total energies in standard statistical mechanics. The predictions from the zentropy theory demonstrate remarkable agreements with experimental observations for magnetic transitions and associated emergent behaviors of strongly correlated metals and oxides, including singularity and instability at critical points and positive and negative thermal expansions, without the need of additional truncated models and fitting model parameters beyond density function theory. This paves the way to provide the predicted phase equilibrium data for high throughput predictive CALPHAD modeling of complex material systems, and those individual configurations may thus be considered as the genomic building blocks of individual phases in the spirit of Materials Genome®.
Download or read book Physical Properties Of High Temperature Superconductors Iv written by Donald M Ginsberg and published by World Scientific. This book was released on 1994-04-13 with total page 585 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains two chapters of direct interest for applications: The magnetic vortex states and transformations and the effects of c-axis coupling on the transport properties. In addition, the isotope effect is reviewed, since reliable data on ultra-pure samples are now available. The lattice vibrations (phonons) have been explored extensively by inelastic neutron scattering and infrared absorption and these types of data are reviewed as well. The interesting properties of the superconducting doped fullerenes are described; some of their most fundamental properties are shared by the superconducting cuprates. This book with its subject index, like the earlier three volumes in this series, will be found useful both by people entering the field and by workers who are already active in it.
Download or read book An Introduction to High Pressure Science and Technology written by Jose Manuel Recio and published by CRC Press. This book was released on 2016-01-05 with total page 514 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Calculation and Design of Two dimensional Thermoelectric and Piezoelectric Materials written by San-Dong Guo and published by Frontiers Media SA. This book was released on 2023-08-25 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fascinating two-dimensional (2D) materials are being unconsciously applied in various fields from science to engineering, which is benefited from the glamorous physical and chemical properties of mechanics, optics, electronics, and magnetism. The representative 2D thermoelectric/piezoelectric materials can directly convert thermal/mechanical energy into electrical energy, which can resolve the energy issues and avoid further environmental deterioration. The thermoelectric or piezoelectric properties of various 2D materials, such as graphene, hexagonal boron nitride, black phosphorus, transition metal dichalcogenides (TMDs), arsenene, metal carbides and nitrides (MXenes), and so on, have been investigated in detail. Although tremendous progress has been achieved in the past few years, these properties still need to be improved for their practical application by designing new 2D materials, strain engineering, chemical functionalization, etc. In addition to this, in 2D materials, there are many other novel physical properties, such as magnetism, topology, valley, and so on. The combination of thermoelectricity/piezoelectricity with other unique properties may lead to novel device applications or scientific breakthroughs in new physics. Overall, the emergence of 2D thermoelectric and piezoelectric materials has expanded energy conversion research dramatically. By combing this new device concept with the novel 2D materials, original devices should have potential applications in energy harvesting.
Download or read book Ab Initio All Electron Full Potential Linearized Augmented Plane Wave Method for One dimensional Systems written by Yuriy Mokrousov and published by . This book was released on 2005 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Modeling and Multiscaling Issues for Electronic Material Applications written by Nancy Iwamoto and published by Springer Science & Business Media. This book was released on 2012-01-18 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications. Part I presents the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue. Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example of the use of quasi-continuum methods that are being used to address multiscaling issues. Part III is a more specific look at molecular dynamics in the determination of the thermal conductivity of carbon-nanotubes. Part IV covers the many aspects of molecular modeling needed to understand the relationship between the molecular structure and mechanical performance of materials. Finally, Part V discusses the transitional topic of multiscale modeling and recent developments to reach the submicronscale using mesoscale models, including examples of direct scaling and parameterization from the atomistic to the coarse-grained particle level.
Download or read book Length Scale Dependent Phonon Interactions written by Subhash L. Shindé and published by Springer Science & Business Media. This book was released on 2013-10-29 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a comprehensive description of phonons and their interactions in systems with different dimensions and length scales. Internationally-recognized leaders describe theories and measurements of phonon interactions in relation to the design of materials with exotic properties such as metamaterials, nano-mechanical systems, next-generation electronic, photonic, and acoustic devices, energy harvesting, optical information storage, and applications of phonon lasers in a variety of fields. The emergence of techniques for control of semiconductor properties and geometry has enabled engineers to design structures in which functionality is derived from controlling electron behavior. As manufacturing techniques have greatly expanded the list of available materials and the range of attainable length scales, similar opportunities now exist for designing devices whose functionality is derived from controlling phonon behavior. However, progress in this area is hampered by gaps in our knowledge of phonon transport across and along arbitrary interfaces, the scattering of phonons with crystal defects, interface roughness and mass-mixing, delocalized electrons/collective electronic excitations, and solid acoustic vibrations when these occur in structures with small physical dimensions. This book provides a comprehensive description of phonons and their interactions in systems with different dimensions and length scales. Theories and measurements of phonon interactions are described in relation to the design of materials with exotic properties such as metamaterials, nano-mechanical systems, next-generation electronic, photonic, and acoustic devices, energy harvesting, optical information storage, and applications of phonon lasers in a variety of fields.
Download or read book Properties of Complex Inorganic Solids written by A. Gonis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 499 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is common practice today to use the term "alloy" in connection with specific classes of materials, with prominence given to metals and semiconductors. However, there is good justification for considering alloys in a unified manner based on properties rather than types of materials because, after all, to alloy means to mix. The scientific aspects of mixing together different materials has a very long history going back to early attempts to understand and control materials behavior for the service of mankind. The case for using the scientific term "alloy" to mean any material consisting of more than one element can be based on the following two considerations. First, many alloys are mixtures of metallic, semiconducting, and/or insulating materials, and the properties of an alloy, i.e., metallic, semiconducting, or insulating, are often functions of composition and of external conditions, such as temperature and pressure. Second, and most importantly, in attempting to understand the various properties of materials, whether physical, chemical, or mechanical,one is apt to use the terminology and experimental, formal, and computational methods in their study that transcend the type of material being studied.
Download or read book AB Initio Calculation of Phonon Spectra written by J. T. Devreese and published by . This book was released on 1983-02-01 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Covalent Materials and Hybrids written by Bishnu P. Biswal and published by Royal Society of Chemistry. This book was released on 2023-08-11 with total page 507 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Augmented Spherical Wave Method written by Volker Eyert and published by Springer. This book was released on 2009-09-02 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Augmented Spherical Wave (ASW) method is one of the powerful approaches to handle the requirement of finite basis sets in DFT calculations. It is particularly suited for the calculation of elastic properties and phonon spectra of solid-state materials. This book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular.
Download or read book Theoretical Modeling of Inorganic Nanostructures written by R. A. Evarestov and published by Springer Nature. This book was released on 2020-06-10 with total page 865 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarizes the state of the art in the theoretical modeling of inorganic nanostructures. Extending the first edition, published in 2015, it presents applications to new nanostructured materials and theoretical explanations of recently discovered optical and thermodynamic properties of known nanomaterials. It discusses the developments in theoretical modeling of nanostructures, describing fundamental approaches such as symmetry analysis and applied calculation methods. The book also examines the theoretical aspects of many thermodynamic and the optical properties of nanostructures. The new edition includes additional descriptions of the theoretical modeling of nanostructures in novel materials such as the V2O5 binary oxide, ZnS, CdS, MoSSe and SnS2.
