First-Principles Approaches to Metals, Alloys, and Metallic Compounds
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 suit...
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| Format: | Online |
| Sprog: | engelsk |
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MDPI - Multidisciplinary Digital Publishing Institute
2021
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| Online adgang: | 29721 |
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| _version_ | 1869521342899945472 |
|---|---|
| author | Richard Dronskowski (Ed.) |
| author_browse | Richard Dronskowski (Ed.) |
| author_facet | Richard Dronskowski (Ed.) |
| author_sort | Richard Dronskowski (Ed.) |
| collection | Directory of Open Access Books |
| description | 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. |
| format | Online |
| id | doab-20.500.12854ir-47706 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2021 |
| publishDateRange | 2021 |
| publishDateSort | 2021 |
| publisher | MDPI - Multidisciplinary Digital Publishing Institute |
| publisherStr | MDPI - Multidisciplinary Digital Publishing Institute |
| record_format | ojs |
| spelling | doab-20.500.12854ir-477062024-04-05T12:39:16Z First-Principles Approaches to Metals, Alloys, and Metallic Compounds Richard Dronskowski (Ed.) QD1-999 TN1-997 precipitates stacking-fault energy deformation mechanism first principles hydrogen embrittlement high-manganese steels density-functional theory scale transfer electronic-structure theory thema EDItEUR::P Mathematics and Science::PN Chemistry 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. 2021-02-11T13:45:43Z 2021-02-11T13:45:43Z 2018-11-26 11:24:24 2018 book 29721 9783038973591 9783038973584 https://directory.doabooks.org/handle/20.500.12854/47706 eng image/jpeg Attribution-NonCommercial-NoDerivatives 4.0 International https://play.google.com/books/publish/a/14935057684283403269#details/ISBN:9783038973584 https://www.mdpi.com/books/pdfview/book/873 https://www.mdpi.com/books/pdfview/book/873 MDPI - Multidisciplinary Digital Publishing Institute 10.3390/books978-3-03897-359-1 10.3390/books978-3-03897-359-1 46cabcaa-dd94-4bfe-87b4-55023c1b36d0 9783038973591 9783038973584 180 open access |
| spellingShingle | QD1-999 TN1-997 precipitates stacking-fault energy deformation mechanism first principles hydrogen embrittlement high-manganese steels density-functional theory scale transfer electronic-structure theory thema EDItEUR::P Mathematics and Science::PN Chemistry Richard Dronskowski (Ed.) First-Principles Approaches to Metals, Alloys, and Metallic Compounds |
| title | First-Principles Approaches to Metals, Alloys, and Metallic Compounds |
| title_full | First-Principles Approaches to Metals, Alloys, and Metallic Compounds |
| title_fullStr | First-Principles Approaches to Metals, Alloys, and Metallic Compounds |
| title_full_unstemmed | First-Principles Approaches to Metals, Alloys, and Metallic Compounds |
| title_short | First-Principles Approaches to Metals, Alloys, and Metallic Compounds |
| title_sort | first principles approaches to metals alloys and metallic compounds |
| topic | QD1-999 TN1-997 precipitates stacking-fault energy deformation mechanism first principles hydrogen embrittlement high-manganese steels density-functional theory scale transfer electronic-structure theory thema EDItEUR::P Mathematics and Science::PN Chemistry |
| topic_facet | QD1-999 TN1-997 precipitates stacking-fault energy deformation mechanism first principles hydrogen embrittlement high-manganese steels density-functional theory scale transfer electronic-structure theory thema EDItEUR::P Mathematics and Science::PN Chemistry |
| url | 29721 |
| work_keys_str_mv | AT richarddronskowskied firstprinciplesapproachestometalsalloysandmetalliccompounds |