Density Functional Calculations Of The Electronic Structure Of Aluminosilicate Polymorphs Al2sio5 And Mullite
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Density Functional Calculations Of The Electronic Structure Of Aluminosilicate Polymorphs Al2sio5 And Mullite
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Author : Sita Ram Aryal
language : en
Publisher:
Release Date : 2007
Density Functional Calculations Of The Electronic Structure Of Aluminosilicate Polymorphs Al2sio5 And Mullite written by Sita Ram Aryal and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with categories.
The density functional theory (DFT) based orthogonalized linear combination of atomic orbitals (OLCAO) method is used to study the electronic structure of three aluminosilicate polymorphs (Al2SiO5), andalusite, sillimanite, and kyanite and different mullite phases. The calculations include band structure, density of states, effective charge, bond order, bond length, optical properties and XANES/ELNES spectra of three polymorphs and band structure, density of states, and effective charge of mullite phases. An interesting trend of increasing charge transfer with decreasing number of bonds is found in Al atoms in these three polymorphs. It is shown that XANES/ELNES spectra significantly depend on bonding environment of atoms. Optimized models of different mullite phases were obtained using ab-initio simulation package (VASP) structural relaxation method on mullite supercell models constructed from the partially occupied experimental structural data. The x (ratio of Al2O3 to SiO2) dependent band gap of different mullite phases is discussed.
Materials Data On Al2sio5 Sg
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Author :
language : en
Publisher:
Release Date : 2014
Materials Data On Al2sio5 Sg written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with categories.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations.
Materials Data On Al2sio5 Sg
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Author :
language : en
Publisher:
Release Date : 2016
Materials Data On Al2sio5 Sg written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with categories.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations.
Materials Data On Al2sio5 Sg
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Author :
language : en
Publisher:
Release Date : 2016
Materials Data On Al2sio5 Sg written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with categories.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations.
Materials Data On Al2sio5 Sg
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Author :
language : en
Publisher:
Release Date : 2014
Materials Data On Al2sio5 Sg written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with categories.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations.
Materials Data On Al2sio5 Sg
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Author :
language : en
Publisher:
Release Date : 2014
Materials Data On Al2sio5 Sg written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with categories.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations.
Mullite
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Author : Hartmut Schneider
language : en
Publisher: John Wiley & Sons
Release Date : 2006-05-12
Mullite written by Hartmut Schneider 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 2006-05-12 with Technology & Engineering categories.
The only book to provide a complete survey -- from the crystallographic fundamentals right up to recent high-tech applications in aerospace technology. Following a general introduction to the topic, the authors go on to cover the crystal chemistry of mullite and related phases, as well as its basic properties, phase equilibria and stability. One whole section is devoted to the synthesis and processing of mullite ceramics, while later ones cover mullite coatings, fibers and matrix composites. For materials scientists, solid state chemists and physicists, crystallographers and mineralogists.
Comparative Crystal Chemistry
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Author : Robert M. Hazen
language : en
Publisher: Wiley
Release Date : 1982-11-09
Comparative Crystal Chemistry written by Robert M. Hazen and has been published by Wiley this book supported file pdf, txt, epub, kindle and other format this book has been release on 1982-11-09 with Science categories.
A review of the study of crystal structures as affected by temperature, pressure, and composition. Consolidates the diverse literature on the acquisition and analysis of high-temperature and high-pressure crystallographic data. Provides a step-by-step guide to operation of single-crystal x-ray devices. Summarizes the results of several dozen studies utilizing high-temperature and high-pressure crystallographic techniques and instruments.
Handbook Of Crystal Growth
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Author : Tatau Nishinaga
language : en
Publisher:
Release Date : 1994
Handbook Of Crystal Growth written by Tatau Nishinaga and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with categories.
Minerals As Advanced Materials Ii
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Author : S V Krivovichev
language : en
Publisher: Springer Science & Business Media
Release Date : 2011-12-01
Minerals As Advanced Materials Ii written by S V Krivovichev 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 2011-12-01 with Science categories.
This book is a collection of papers that are devoted to various aspects of interactions between mineralogy and material sciences. It will include reviews, perspective papers and original research papers on mineral nanostructures, biomineralization, micro- and nanoporous mineral phases as functional materials, physical and optical properties of minerals, etc. Many important materials that dominate modern technological development were known to mineralogists for hundreds of years, though their properties were not fully recognized. Mineralogy, on the other hand, needs new impacts for the further development in the line of modern scientific achievements such as bio- and nanotechnologies as well as by the understanding of a deep role that information plays in the formation of natural structures and definition of natural processes. It is the idea of this series of books to provide an arena for interdisciplinary discussion on minerals as advanced materials.