Proceedings of the NATO Advanced Study Institute, held in Fréjus, France, September 2-13, 2002

This book fills a gap by presenting our current knowledge and understanding of continuum-based concepts behind computational methods used for microstructure and process simulation of engineering materials above the atomic scale. The volume provides an excellent overview on the different methods, comparing the different methods in terms of their respective particular weaknesses and advantages. This trains readers to identify appropriate approaches to the new challenges that emerge every day in this exciting domain. Divided into three main parts, the first is a basic overview covering fundamental key methods in the field of continuum scale materials simulation. The second one then goes on to look at applications of these methods to the prediction of microstructures, dealing with explicit simulation examples, while the third part discusses example applications in the field of process simulation. By presenting a spectrum of different computational approaches to materials, the book aims to initiate the development of corresponding virtual laboratories in the industry in which these methods are exploited. As such, it addresses graduates and undergraduates, lecturers, materials scientists and engineers, physicists, biologists, chemists, mathematicians, and mechanical engineers.

This book addresses the need for a fundamental understanding of the physical origin, the mathematical behavior and the numerical treatment of models which include microstructure. Leading scientists present their efforts involving mathematical analysis, numerical analysis, computational mechanics, material modelling and experiment. The mathematical analyses are based on methods from the calculus of variations, while in the numerical implementation global optimization algorithms play a central role. The modeling covers all length scales, from the atomic structure up to macroscopic samples. The development of the models ware guided by experiments on single and polycrystals and results will be checked against experimental data.

This book contains chapters on cutting-edge developments presented at the TMS annual conference of 2012.

The papers in this volume deal with materials science, theoretical mechanics and experimental and computational techniques at multiple scales, providing a sound base and a framework for many applications which are hitherto treated in a phenomenological sense. The basic principles are formulated of multiscale modeling strategies towards modern complex multiphase materials subjected to various types of mechanical, thermal loadings and environmental effects. The focus is on problems where mechanics is highly coupled with other concurrent physical phenomena. Attention is also focused on the historical origins of multiscale modeling and foundations of continuum mechanics currently adopted to model non-classical continua with substructure, for which internal length scales play a crucial role.

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. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Global warming, shortage of low-cost oil resources and the increasing demand for energy are currently controlling the world's economic expansion while often opposing desires for sustainable and peaceful development. In this context, atomic energy satisfactorily fulfills the criteria of low carbon gas production and high overall yield. However, in the absence of industrial fast-breeders the use of nuclear fuel is not optimal, and the production of high activity waste materials is at a maximum. These are the principal reasons for the development of a new, fourth generation of nuclear reactors, minimizing the undesirable side-effects of current nuclear energy production technology while increasing yields by increasing operation temperatures and opening the way for the industrial production of hydrogen through the decomposition of water. The construction and use of such reactors is hindered by several factors, including performance limitations of known structural materials, particularly if the life of the projected systems had to extend over the periods necessary to achieve low costs (at least 60 years). This book collects lectures and seminars presented at the homonymous NATO ASI held in autumn 2007 at the Institut d’Etudes Scientifiques in Cargèse, France. The adopted approach aims at improving and coordinating basic knowledge in materials science and engineering with specific areas of condensed matter physics, the physics of particle/matter interaction and of radiation damage. It is our belief that this methodology is crucially conditioning the development and the industrial production of new structural materials capable of coping with the requirements of these future reactors.