Read Books Online and Download eBooks, EPub, PDF, Mobi, Kindle, Text Full Free.
Download Atomic Scale Calculations Of Structure In Materials full books in PDF, epub, and Kindle. Read online Atomic Scale Calculations Of Structure In Materials ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Download or read book Atomic Scale Calculations of structure in materials written by and published by . This book was released on 1990 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : M.S. Daw
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (14 download)
Download or read book Atomic Scale Calculations Of Structure In Materials (symposium Proceedings)/193 written by M.S. Daw and published by . This book was released on with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
Publisher :
ISBN 13 :
Total Pages : 358 pages
Book Rating : 4.:/5 (9 download)
Download or read book Atomic Scale Calculations of Structure in Materials written by and published by . This book was released on 1990 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Murray S. Daw
Publisher : Mrs Proceedings
ISBN 13 :
Total Pages : 392 pages
Book Rating : 4.3/5 (91 download)
Download or read book Atomic Scale Calculations of Structure in Materials: Volume 193 written by Murray S. Daw and published by Mrs Proceedings. This book was released on 1990-09-28 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: The MRS Symposium Proceeding series is an internationally recognised reference suitable for researchers and practitioners.
Author : J. Tersoff
Publisher :
ISBN 13 :
Total Pages : 506 pages
Book Rating : 4.:/5 (43 download)
Download or read book Atomic Scale Calculations in Materials Science written by J. Tersoff and published by . This book was released on 1989 with total page 506 pages. Available in PDF, EPUB and Kindle. Book excerpt: Methods. Electronic structure. Structural properties and phonons. Point and line defects. Interfaces and surfaces.
Author : P鈋ter·De鈇k
Publisher : John Wiley & Sons
ISBN 13 : 9783527402908
Total Pages : 742 pages
Book Rating : 4.4/5 (29 download)
Download or read book Computer Simulation of Materials at Atomic Level written by P鈋ter·De鈇k and published by John Wiley & Sons. This book was released on 2000 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
Author : Carlo Massobrio
Publisher : Springer Science & Business Media
ISBN 13 : 3642046495
Total Pages : 382 pages
Book Rating : 4.6/5 (42 download)
Download or read book Atomic-Scale Modeling of Nanosystems and Nanostructured Materials written by Carlo Massobrio and published by Springer Science & Business Media. This book was released on 2010-02-05 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book covers a variety of applications of modern atomic-scale modeling of materials in the area of nanoscience and nanostructured systems. By highlighting the most recent achievements obtained within a single institute, at the forefront of material science studies, the authors are able to provide a thorough description of properties at the nanoscale. The areas covered are structural determination, electronic excitation behaviors, clusters on surface morphology, spintronics and disordered materials. For each application, the basics of methodology are provided, allowing for a sound presentation of approaches such as density functional theory (of ground and excited states), electronic transport and molecular dynamics in its classical and first-principles forms. The book is a timely collection of theoretical nanoscience contributions fully in line with current experimental advances.
Author : Tao Liang
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (654 download)
Download or read book Atomic-scale Calculations of Interfacial Structures and Their Properties in Electronic Materials written by Tao Liang and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract: With the tremendous increase in computational power over the last two decades as well as the continuous shrinkage of Si-based Metal Oxide Semiconductor Field Effect Transistors (MOSFET), quantum mechanically based ab initio methods become an indispensable tools in nano-scale device engineering. The following atomistic simulations, including ab initio, nudged elastic band (NEB) and kinetic Monte Carlo methods, have been presented in this work. Using VASP, an ab initio simulation package, we calculated B segregation energy at different atomic sites in perfect and defected Si/SiO2 interfaces and arsenic segregation energy in Si/LaAlO3 structures. With the presence of O vacancies and H in B doped systems, the predicted segregation energy is 0.85 eV for neutral systems and 1.12 eV for negatively charged systems, which is consistent with experimental measurements (0.51 to 1.47 eV). Focussing on the La deficient Si/LaAlO3 interfacial structure, we find that the arsenic prefers energetically not to segregate into LaAlO3 nor does it pile up in front of the interface. In combation of atomic-resolution Z-contrast imaging and electron energy loss spectroscopy (EELS), we theorectically calculated the band structure and EELS of a Ge/SiO2 interface. we actually found a chemically abrupt Ge/SiO2 interface, which has never been reported before and which is quite desirable for applications. Furthermore, we formulated a kinetic Monte Carlo model to simulate the oxidation process of Ge ion-implanted Si, which explained the formation of abrupt Ge/SiO2 interface. Using nudged elastic band (NEB) method, we systematically calculate the vacancy formation, diffusion activation energy and pre-exponential diffusion factor at pure and Cu doped Al grain boundaries. Though grain boundary diffusion is still much faster than that of bulk, adding small amounts of Cu can dramatically improve the electromigration reliability of Al interconnects. A comparison of the vacancy formation energy at Al, Al(Cu) and strained Al grain boundaries, in which all the Al atoms keep their positions as they are in the Al(Cu) structure, highly indicates that the increase of the vacancy formation energy at the Al(Cu) grain boundary is a combined result of electronic and strain effects from the impurity-atom segregation to the grain boundaries.
Author : Audrius Alkauskas
Publisher : John Wiley & Sons
ISBN 13 : 3527638539
Total Pages : 374 pages
Book Rating : 4.5/5 (276 download)
Download or read book Advanced Calculations for Defects in Materials written by Audrius Alkauskas and published by John Wiley & Sons. This book was released on 2011-05-16 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.
Author : Marko M. Melander
Publisher : John Wiley & Sons
ISBN 13 : 1119605636
Total Pages : 372 pages
Book Rating : 4.1/5 (196 download)
Download or read book Atomic-Scale Modelling of Electrochemical Systems written by Marko M. Melander and published by John Wiley & Sons. This book was released on 2021-09-09 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.
Author : Weronika Walkosz
Publisher : Springer Science & Business Media
ISBN 13 : 1441978178
Total Pages : 114 pages
Book Rating : 4.4/5 (419 download)
Download or read book Atomic Scale Characterization and First-Principles Studies of Si3N4 Interfaces written by Weronika Walkosz and published by Springer Science & Business Media. This book was released on 2011-04-06 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis presents results from a combined atomic-resolution Z-contrast and annular bright-field imaging and electron energy loss spectroscopy in the Scanning Transmission Electron Microscopy, as well as first principles studies of the interfaces between crystalline β−Si3N4 and amorphous (i) CeO2-x as well as (ii) SiO2 intergranular film (IGF). These interfaces are of a great fundamental and technological interest because they play an important role in the microstructural evolution and mechanical properties of Si3N4 ceramics used in many high temperature and pressure applications. The main contribution of this work is its detailed description of the bonding characteristics of light atoms, in particular oxygen and nitrogen, at these interfaces, which has not been achieved before. The atomic-scale information on the arrangement of both light and heavy atoms is critical for realistic modeling of interface properties, such as interface strength and ion transport, and will facilitate increased control over the performance of ceramic and semiconductor materials for a wide-range of applications.
Author : Niranjan Govind
Publisher :
ISBN 13 :
Total Pages : 230 pages
Book Rating : 4.:/5 (428 download)
Download or read book First Principles Calculations of Atomic Scale Structures written by Niranjan Govind and published by . This book was released on 1995 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Atomic scale structures are studied using first principles or ab initio simulations. We first review the formalism required for a typical calculation and then proceed to examine a few applications. All the simulations were performed using plane wave based pseudopotential methods and by a direct minimization of the Kohn-Sham total energy functional." --
Author : Ying Dai
Publisher : John Wiley & Sons
ISBN 13 : 3527832122
Total Pages : 260 pages
Book Rating : 4.5/5 (278 download)
Download or read book Calculations and Simulations of Low-Dimensional Materials written by Ying Dai and published by John Wiley & Sons. This book was released on 2022-08-05 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: Calculations and Simulations of Low-Dimensional Materials A comprehensive guide to methods for calculating and simulating the properties of low-dimensional materials Two-dimensional materials are those, such as graphene and 2D oxides, whose thickness is so small as to approach the atomic scale. Potential applications for these materials exist in an enormous range of scientific and industrial fields. A previous era of low-dimensional materials focused on direct experimentation to demonstrate the properties, reactions, and potential applications of these materials; however, in recent years, calculation and simulation have been shown to have considerable predictive power, reducing the period between design and deployment of these potentially critical materials. Calculations and Simulations of Low-Dimensional Materials offers the first comprehensive survey of this exciting new approach to low-dimensional materials. It guides readers through the foundational physics and through a range of calculation and simulation methods, each with different predictive capacities. Mastery of these methods will enable readers to narrowly tailor the properties of particular materials towards real-world applications, providing confidence in the underlying mechanics and in the range of possible outcomes. Calculations and Simulations of Low-Dimensional Materials readers will also find: Broad coverage of material properties, including electronic, spin, magnetic, photonic, optical, electrochemical and transport properties Discussion of potential applications in areas such as electronics, spintronics, and valleytronics Examination of further potential applications regarding quantum Hall phase, photonics, optoelectronics, multiferroic, and photocatalysis Calculations and Simulations of Low-Dimensional Materials is a useful reference for materials scientists, electrochemists, inorganic chemists, physical chemists, photochemists, and the libraries that support these professions.
Author : Giorgio Benedek
Publisher : Springer
ISBN 13 : 3662564432
Total Pages : 625 pages
Book Rating : 4.6/5 (625 download)
Download or read book Atomic Scale Dynamics at Surfaces written by Giorgio Benedek and published by Springer. This book was released on 2018-12-28 with total page 625 pages. Available in PDF, EPUB and Kindle. Book excerpt: Experimental advances in helium atom scattering spectroscopy over the last forty years have allowed the measurement of surface phonon dispersion curves of more than 200 different crystal surfaces and overlayers of insulators, semiconductors and metals. The first part of the book presents, at a tutorial level, the fundamental concepts and methods in surface lattice dynamics, and the theory of atom-surface interaction and inelastic scattering in their various approximations, up to the recent electron-phonon theory of helium atom scattering from conducting surfaces. The second part of the book, after introducing the experimentalist to He-atom spectrometers and the rich phenomenology of helium atom scattering from corrugated surfaces, illustrates the most significant experimental results on the surface phonon dispersion curves of various classes of insulators, semiconductors, metals, layered crystals, topological insulators, complex surfaces, adsorbates, ultra-thin films and clusters. The great potential of helium atom scattering for the study of atomic scale diffusion, THz surface collective excitations, including acoustic surface plasmons, and the future prospects of helium atom scattering are presented in the concluding chapters. The book will be valuable reading for all researchers and graduate students interested in dynamical processes at surfaces.
Author : Wai-Yim Ching
Publisher : OUP Oxford
ISBN 13 : 0191635065
Total Pages : 328 pages
Book Rating : 4.1/5 (916 download)
Download or read book Electronic Structure Methods for Complex Materials written by Wai-Yim Ching and published by OUP Oxford. This book was released on 2012-05-17 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.
Author : Jeffrey Nichols
Publisher : Springer Nature
ISBN 13 : 3030964981
Total Pages : 474 pages
Book Rating : 4.0/5 (39 download)
Download or read book Driving Scientific and Engineering Discoveries Through the Integration of Experiment, Big Data, and Modeling and Simulation written by Jeffrey Nichols and published by Springer Nature. This book was released on 2022-03-09 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the revised selected papers of the 21st Smoky Mountains Computational Sciences and Engineering Conference, SMC 2021, held in Oak Ridge, TN, USA*, in October 2021. The 33 full papers and 3 short papers presented were carefully reviewed and selected from a total of 88 submissions. The papers are organized in topical sections of computational applications: converged HPC and artificial intelligence; advanced computing applications: use cases that combine multiple aspects of data and modeling; advanced computing systems and software: connecting instruments from edge to supercomputers; deploying advanced computing platforms: on the road to a converged ecosystem; scientific data challenges. *The conference was held virtually due to the COVID-19 pandemic.
Author :
Publisher :
ISBN 13 :
Total Pages : 1010 pages
Book Rating : 4.:/5 (319 download)
Download or read book Energy Research Abstracts written by and published by . This book was released on 1990 with total page 1010 pages. Available in PDF, EPUB and Kindle. Book excerpt:
