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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.

Intermetallic compounds.

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Intermetallic compounds

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The combination of low density, high strength, and good corrosion resistance makes intermetallics promising for structural applications, especially at high temperatures and under severe environments. These materials have also potential for functional applications since some intermetallic phases have unique properties, such as shape memory or thermo electric effect. As a result of the increasing demand for novel/advanced materials with improved properties, recent years have been marked by the return of intermetallics. In this book, 17 papers have been published covering important aspects related to intermetallics, in particular transition metal aluminides. Other materials, such as silicides, NiTi shape memory alloys and Ti-6Al-4V, were also investigated. Composites involving intermetallics were the subject of two papers, while two papers were dedicated to metallic glasses. Processing and joining of intermetallics, their mechanical properties and oxidation/corrosion behaviour, phase transformations involving intermetallics, modelling and numerical simulation have been focused on these papers. The simulation and experimental works carried out allowed understanding the relation between microstructure and properties of the intermetallics studied, aiming at their use as structural materials at high and ultra-high temperatures, as well as in aerospace/aeronautic, automobile, electronic, tribological, and biomedical applications. Whatever the application, joining of intermetallics to other materials is of paramount importance as is reflected in this book that contains several papers dedicated to this topic.

Intermetallic compounds.

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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.

Intermetallic compounds.

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The fascinating development of materials science which nowadays definitely involves the previously side-lined basic research within physics and chemistry has led to a number of innovative technologies of new materials. Despite many hopes and even successes in replacing traditional metallic materials by, for example, polymers or composites, the former materials are not only still widely used but are also making a 'come back'. As an example, intermetallic phases are enjoying an ever increasing interest as either functional or high-temperature structural materials and are prominent in this develo

Intermetallic compounds. --- Metals