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Full Description
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 onmaterials 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.
Contents
Introduction Plenary Topics Photovoltaics: First Principles Modeling Modeling Applications to Magnetism, Magnetic Materials and Spintronics Low dimensional materials at the nanoscale Thermal Transport Oxides in Energy and Information Technologies Surface Catalysis Hierarchical Materials Modeling: Mechanical Performance Modeling the Structural Development and Mechanics of Complex Soft Materials Nanomechanics of Materials: Structure and Deformation Glass Science and Technology: Predictive Modeling Nuclear Materials Radiation Damage Multiscale Modeling of Diseases Computational Crystal Structure: Prediction and Materials Discovery



