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High-Pressure Studies of Crystalline Materials

ISBN: 9783038971313 9783038971320 Year: Pages: 330 DOI: 10.3390/books978-3-03897-132-0 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General) --- Mathematics --- Environmental Sciences
Added to DOAB on : 2018-09-20 10:13:12
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[This book is a printed edition of the Special Issue of Crystals: High-Pressure Studies of Crystalline Materials. It also includes additional articles published in Crystals and related to the topic of the Special Issue, which have been selected based upon their relevance and scientific quality.]

First-Principles Approaches to Metals, Alloys, and Metallic Compounds

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ISBN: 9783038973584 9783038973591 Year: Pages: 180 DOI: 10.3390/books978-3-03897-359-1 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Mining and Metallurgy --- Chemistry (General)
Added to DOAB on : 2018-11-26 11:24:24
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Current fundamental electronic-structure theory allows for the accurate prediction and characterization of elemental metals adopting any allotropic structure, intermetallic compounds, and other metal-rich phases. From an engineering perspective, there is a need for structural materials that are suitable for mechanical and civil engineering as well as energy production and conversion. While different microstructural features influence the macroscopic behaviour, quantum-mechanical simulation may enormously accelerate and guide the entire development process since atomistic modelling allows for the generation of structural models and the calculation of enthalpies and other free energies as a function of pressure and temperature. Among other things, this volume covers high-manganese steels, some of which have come to light within Collaborative Research Centre 761 (“Steel ab initio”). In particular, it deals with short-range ordering from experiment and theory, also highlighting carbide-like precipitates, and it bridges the gap between atomistic and continuum levels, in particular for hydrogen embrittlement. Molecular dynamics simulates crack propagation, and first-principles theory helps in growing better intermetallic thin films and predicts structural and elastic properties. Eventually, multiscale modelling of hydrogen transport is provided, and the chemical reasons for H-trapping κ-carbides are highlighted. First-principles theory has acquired a powerful role in the fundamental and applied research of metals, alloys, and metallic compounds.

Recent Advances in Novel Materials for Future Spintronics

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ISBN: 9783038979760 / 9783038979777 Year: Pages: 152 DOI: 10.3390/books978-3-03897-977-7 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General)
Added to DOAB on : 2019-06-26 08:44:06
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As we all know, electrons carry both charge and spin. The processing of information in conventional electronic devices is based only on the charge of electrons. Spin electronics, or spintronics, uses the spin of electrons, as well as their charge, to process information. Metals, semiconductors, and insulators are the basic materials that constitute the components of electronic devices, and these types of materials have been transforming all aspects of society for over a century. In contrast, magnetic metals, half-metals (including zero-gap half-metals), magnetic semiconductors (including spin-gapless semiconductors), dilute magnetic semiconductors, and magnetic insulators are the materials that will form the basis for spintronic devices. This book aims to collect a range of papers on novel materials that have intriguing physical properties and numerous potential practical applications in spintronics.

Compounds with Polar Metallic Bonding

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ISBN: 9783039210701 / 9783039210718 Year: Pages: 154 DOI: 10.3390/books978-3-03921-071-8 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General) --- Inorganic Chemistry
Added to DOAB on : 2019-08-28 11:21:27
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The Special Edition 'Compounds with Polar Metallic Bonding' is a collection of eight original research reports presenting a broad variety of chemical systems, analytical methods, preparative pathways and theoretical descriptions of bonding situations, with the common aim of understanding the complex interplay of conduction electrons in intermetallic compounds that possess different types of dipoles. Coulombic dipoles introduced by electronegativity differences, electric or magnetic dipoles, polarity induced by symmetry reduction—all the possible facets of the term 'polarity'—can be observed in polar intermetallic phases and have their own and, in most cases, unique consequences on the physical and chemical behaviour. Elucidation of the structure–property relationships in compounds with polar metallic bonding is a modern and growing scientific field which combines solid state physics, preparative chemistry, metallurgy, modern analytic methods, crystallography, theoretical calculations of the electronic state and many more disciplines.

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