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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.

Nanoscience and Nanotechnology, Proceedings of the INFN-LNF 2018 Conference

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ISBN: 9783039219681 9783039219698 Year: Pages: 90 DOI: 10.3390/books978-3-03921-969-8 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Added to DOAB on : 2020-04-07 23:20:03
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The results presented in this volume highlight some of the most recent advances in nanoscience and nanotechnology studies, from both the physical and chemical point of view, with an eye also to possible engineering applications. These studies demonstrate directly how effective, and at the same time stimulating is implementing the “cross-fertilization” procedure. Indeed, multidisciplinary research allows one to catch more easily the analogies inherent different areas of science, as well as to take advantage and optimize different methods and techniques, often borrowed from other research areas.In the present Special Issue, we included six published papers. The latter contributions, on the one hand, are developed at the theory level and, on the other hand, show experimental results on the realization and experimental characterization of nanostructured systems, suitable for yielding progress towards the realization of systems and devices, that can ultimately lead to industrial applications. The results show that recent scientific research advances in these areas may provide important steps in the direction of fostering innovation and technological development.

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: English
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: English
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.

First-Principles Prediction of Structures and Properties in Crystals

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ISBN: 9783039216703 9783039216710 Year: Pages: 128 DOI: 10.3390/books978-3-03921-671-0 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General)
Added to DOAB on : 2019-12-09 16:10:12
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The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.

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