Handbook of Materials Modeling

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. 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. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community.

Résumé
This Handbook contains a set of articles introducing the modeling and simulation of materials from the standpoint of basic methods and studies. The intent is to provide a compendium that is foundational to an emerging ?eld of computational research, a new discipline that may now be called Compu- tional Materials. This area has become suf?ciently diverse that any attempt to cover all the pertinent topics would be futile. Even with a limited scope, the present undertaking has required the dedicated efforts of 13 Subject Editors to set the scope of nine chapters, solicit authors, and collect the manuscripts. The contributors were asked to target students and non-specialists as the primary audience, to provide an accessible entry into the ?eld, and to offer references for further reading. With no precedents to follow, the editors and authors were only guided by a common goal to produce a volume that would set a standard toward de?ning the broad community and stimulating its growth. The idea of a reference work on materials modeling surfaced in conver- tions with Peter Bin?eld, then the Reference Works Editor at Kluwer Academic Publishers, in the spring of 1999. The rationale at the time already seemed quite clear the ?eld of computational materials research was t- ing off, powerful computer capabilities were becoming increasingly available, and many sectors of the scienti?c community were getting involved in the enterprise.

Contenu
Electronic Scale.- Atomistic Scale.- Mesoscale/Continuum Methods.- Mathematical Methods.- Rate Processes.- Crystal Defects.- Microstructure.- Fluids.- Polymers and Soft Matter.- Plenary Perspectives.