Advanced Calculations For Defects In Materials
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Advanced Calculations For Defects In Materials
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Author : Audrius Alkauskas
language : en
Publisher: Wiley-VCH
Release Date : 2011-06-07
Advanced Calculations For Defects In Materials written by Audrius Alkauskas and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-06-07 with Science categories.
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.
Advanced Calculations For Defects In Materials
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Author : Audrius Alkauskas
language : en
Publisher: John Wiley & Sons
Release Date : 2011-05-16
Advanced Calculations For Defects In Materials written by Audrius Alkauskas and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-05-16 with Science categories.
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.
Charged Semiconductor Defects
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Author : Edmund G. Seebauer
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-11-14
Charged Semiconductor Defects written by Edmund G. Seebauer and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-11-14 with Science categories.
Defects in semiconductors have been studied for many years, in many cases with a view toward controlling their behaviour through various forms of “defect engineering”. For example, in the bulk, charging significantly affects the total concentration of defects that are available to mediate phenomena such as solid-state diffusion. Surface defects play an important role in mediating surface mass transport during high temperature processing steps such as epitaxial film deposition, diffusional smoothing in reflow, and nanostructure formation in memory device fabrication. “Charged Defects in Semiconductors” details the current state of knowledge regarding the properties of the ionized defects that can affect the behaviour of advanced transistors, photo-active devices, catalysts, and sensors. Features: group IV, III-V, and oxide semiconductors; intrinsic and extrinsic defects; and, point defects, as well as defect pairs, complexes and clusters.
Computational Materials Discovery
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Author : Artem Oganov
language : en
Publisher: Royal Society of Chemistry
Release Date : 2018-10-30
Computational Materials Discovery written by Artem Oganov and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-30 with Science categories.
New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split into three sections, the first exploring different approaches and ideas including crystal structure prediction from evolutionary approaches, data mining methods and applications of machine learning. Section two then looks at examples of designing specific functional materials with special technological relevance for example photovoltaic materials, superconducting materials, topological insulators and thermoelectric materials. The final section considers recent developments in creating low-dimensional materials. With contributions from pioneers and leaders in the field, this unique and timely book provides a convenient entry point for graduate students, researchers and industrial scientists on both the methodologies and applications of the computational design of materials.
Materials Aspect Of Thermoelectricity
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Author : Ctirad Uher
language : en
Publisher: CRC Press
Release Date : 2016-11-25
Materials Aspect Of Thermoelectricity written by Ctirad Uher and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-11-25 with Science categories.
In recent years, novel families of materials have been discovered and significant improvements in classical thermoelectric materials have been made. Thermoelectric generators are now being used to harvest industrial heat waste and convert it into electricity. This is being utilized in communal incinerators, large smelters, and cement plants. Leading car and truck companies are developing thermoelectric power generators to collect heat from the exhaust systems of gasoline and diesel engines. Additionally, thermoelectric coolers are being used in a variety of picnic boxes, vessels used to transport transplant organs, and in air-conditioned seats of mid-size cars. Consisting of twenty-one chapters written by top researchers in the field, this book explores the major advancements being made in the material aspects of thermoelectricity and provides a critical assessment in regards to the broadening of application opportunities for thermoelectric energy conversion.
Materials Processing Defects
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Author : M. Predeleanu
language : en
Publisher: Elsevier
Release Date : 1995-02-24
Materials Processing Defects written by M. Predeleanu and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-02-24 with Technology & Engineering categories.
The technological field of defects, and more appropriately, avoidance of them, is very current in perhaps all sectors of the manufacturing industry. This is particularly important to reduce/minimize waste everywhere to address lean production procedures. The recent advances in finite plasticity and visioplasticity, damage modelling, instability theories, fracture modelling, computer numerical techniques and process simulation etc. offer new approaches and tools for defect prediction, analyses and guidelines for designing components to be manufactured by traditional and emerging process technologies. This volume contains contributions from well known researchers and experts in the field presenting an up-to-date overview of advances in this area. Subjects covered include: micro- and macro-scale observation of defects; localization and instability analysis; damage modelling and fracture criteria; defect prediction methods; design considerations to avoid defects.
Point Defects In Materials
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Author : F. Agulló-López
language : en
Publisher:
Release Date : 1988
Point Defects In Materials written by F. Agulló-López and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1988 with Science categories.
This text provides an up-to-date coverage of the theoretical and experimental tools required for fundamental studies of point defects, with illustrative examples from a wide range of inorganic materials. On the experimental side a strong emphasis is placed on the powerful resonance and hyperfine methods which give detailed information on defect structures. Theoretical chapters cover statistical and quantum mechanical methods, particularly the computer simulations techniques which are now widely employed. The examples of applications of defect properties highlight the benefits of a controlled inclusion of defect properties for modern advanced technologies. This work provides coverage of the theoretical tools required for defect study, putting strong emphasis on the wide range of experimental techniques needed for analysis. Particular attention has been given to the powerful resonance and hyperfine methods which often give more detailed data than classical methods.
Point Defects In Metals
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Author : A. C. Damask
language : en
Publisher:
Release Date : 1963
Point Defects In Metals written by A. C. Damask and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1963 with Technology & Engineering categories.
High Performance Computing In Science And Engineering 12
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Author : Wolfgang E. Nagel
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-02-15
High Performance Computing In Science And Engineering 12 written by Wolfgang E. Nagel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-02-15 with Computers categories.
This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2012. The reports cover all fields of computational science and engineering ranging from CFD via computational physics and chemistry to computer science with a special emphasis on industrially relevant applications. Presenting results for both vector-systems and micro-processor based systems the book allows to compare performance levels and usability of various architectures. As HLRS operates not only a large cluster system but also one of the largest NEC vector systems in the world this book gives an excellent insight also into the potential of vector systems. The book covers the main methods in high performance computing. Its outstanding results in achieving highest performance for production codes are of particular interest for both the scientist and the engineer. The book comes with a wealth of coloured illustrations and tables of results.
Advanced Methods In Materials Processing Defects
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Author : M. Predeleanu
language : en
Publisher: Elsevier
Release Date : 1997-06-18
Advanced Methods In Materials Processing Defects written by M. Predeleanu and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-06-18 with Technology & Engineering categories.
This collection of papers focus on advanced methods for predicting and avoiding the occurrence of defects in manufactured products. A new feature is included, namely, the influence of the processing-induced defects on the integrity of structures. The following topics are developed: damage modeling; damage evaluation and rupture; strain localization and instability analysis; formability characterization; prediction of shape inaccuracies; influence of defects on structural integrity. The main manufacturing operations are covered and various materials are examined, such as new and conventional metal alloys, ceramics, polymers and composites.