This handbook is a two-volume reference for computational material scientists, serving a steadily growing community at the intersection of two mainstreams of global research, materials technology and computational science. Since its first publication in 2006 it has set a standard toward defining the broad community and stimulating its growth. The second edition reflects the significant developments that have occurred in all aspects of computational materials research, ranging from fundamental concepts to increasingly more realistic models and more powerful multiscale simulation methods in the intervening 10 years. This new edition has a three-fold objective:
• Strengthen the foundational attributes of materials theory, modeling and simulation wherever appropriate.
the scope of HMM to include challenges and opportunities in emerging areas of interdisciplinary interest.
• Focus on applications to demonstrate and expand on the capabilities of current models and simulation methods.
The Handbook is organized in two volumes. This is volume I: Methods, focused on theory and modeling. This volume extends the content of the first edition with the more recently introduced algorithms as well as modeling and simulation strategies.
From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter.