| Description |
1 online resource (2877 pages) |
| Contents |
Intro -- Preface to HMM2 -- Contents -- About the Editors -- Section Editors -- Contributors -- Part I Introduction -- 1 Applications of Materials Modeling and Simulation: An Introduction -- Contents -- 1 Introduction and Connection with MTM -- 2 A Brief Guide to the Parts of ACE -- 3 Conclusion -- References -- Part II Plenary Topics -- 2 Plenary Topics: An Introduction -- Contents -- 1 Introduction -- 2 Brief Chapter Overviews -- 3 Conclusions -- References -- 3 The Industrial Impact of Materials Modelling -- Contents -- 1 Introduction -- 2 Industrial Requirements for Materials Modelling |
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3 The Role of the Translator and the Level of Materials Modelling Activity -- 4 What Materials Modelling Can Do for Industry -- 5 Materials Modelling Marketplaces -- References -- 4 Titania and Its Outstanding Properties: Insights from First Principles Calculations -- Contents -- 1 Introduction -- 2 Reduced TiO2 -- 3 Structure and Reactivity of Anatase TiO2 Surfaces -- 3.1 Reduced Anatase TiO2(101) Surface -- 3.2 The Interaction of Molecular Oxygen with Reduced Anatase TiO2(101) -- 4 Structure of TiO2 Aqueous Interfaces |
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5 Excess and Photoexcited Electrons at Anatase TiO2 Surfaces and Aqueous Interfaces -- 6 Summary and Outlook -- References -- 5 Modeling Disordered and Nanostructured Graphene -- Contents -- 1 Introduction -- 2 Point Defects -- 3 Topological Defects -- 4 Edges and Nanoribbons -- 5 Conclusions and Outlook -- References -- 6 Understanding Novel Superconductors with Ab Initio Calculations -- Contents -- 1 Introduction -- 2 A Brief History of Research in Superconductivity -- 3 Methods -- 3.1 A Short Compendium of Superconductivity Theory -- 3.2 Ab Initio Methods |
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3.3 Developments in Related Fields: Ab Initio Material Design -- 4 Materials -- 4.1 Conventional Superconductors: Search Strategies -- 4.2 Dormant ep Interaction in Graphite -- 4.3 Magnesium Diboride and Other Covalent Superconductors -- 4.4 Intercalated Graphites -- 4.5 High-Tc Conventional Superconductivity in High-Pressure Hydrides -- 4.6 Unconventional Superconductivity in Fe Pnictides and Chalcogenides -- 5 Outlook and Perspectives -- References -- 7 Titanium Alloys: From Properties Prediction to Performance Optimization -- Contents -- 1 Introduction |
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2 Recent Approaches for Computational Design of Titanium-Based Alloys -- 3 First Principles Prediction of Alloying Effects for Composition Design -- 3.1 Electronic Structure Calculation for Alloying Selection -- 3.2 The Ordering Behavior in Intermetallic Alloys -- 4 Atomistic Simulation of Deformation Mechanisms -- 4.1 Dislocation Structure and Dipole Transformation in Titanium and TiAl -- 4.2 Deformation Twinning in Pure Ti and TiAl -- 4.3 Grain Boundary-Mediated Deformation in Ti -- 5 Mesoscale Simulation of Microstructure Evolution Under Various Conditions |
| Summary |
The Handbook of Materials Modeling, 2nd edition is a six-volume major reference serving a steadily growing community at the intersection of two mainstreams of global research: computational science and materials science and technology. This extensively expanded new edition reflects the significant developments in all aspects of computational materials research over the past decade, featuring progress in simulations at multiple scales and increasingly more realistic materials models. Thematically separated into two mutually dependent sets - "Methods: Theory and Modeling (MTM)" and "Applications: Current and Emerging Materials (ACE)" - the handbook runs the entire gamut from theory and methods to simulations and applications. Readers benefit from its in-depth coverage of a broad methodological spectrum extending from advanced atomistic simulations of rare events to data-driven artificial intelligence strategies for materials informatics in the set MTM, as well as forefront emphasis on materials of far-ranging societal importance such as photovoltaics and energy-relevant oxides, and cutting-edge applications to materials for spintronic devices, graphene, cement, and glasses in the set ACE. The thorough, interconnected coverage of methods and applications, together with a line-up of internationally acclaimed editors and authors, will ensure the Handbook of Material Modeling's standing as an enduring source of learning and inspiration for a global community of computational materials scientists |
| Notes |
5.1 Microstructure Evolution During Heat-Treatment |
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Print version record |
| Subject |
Materials -- Mathematical models -- Handbooks, manuals, etc
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Materials science -- Computer simulation -- Handbooks, manuals, etc
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Materials -- Mathematical models
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Materials science -- Computer simulation
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| Genre/Form |
Electronic books
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handbooks.
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Handbooks and manuals
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Handbooks and manuals.
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Guides et manuels.
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| Form |
Electronic book
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| Author |
Andreoni, Wanda.
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Yip, Sidney.
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| ISBN |
9783319446806 |
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3319446800 |
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