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Interatomic Potentials and Simulation of Lattice Defects
This book is the proceedings of the Sixth Battelle Colloquium on the Science of Materials. The Colloquium was devoted to a new field of materials science in which computers are used to conduct the experiments. Although the computer methods used have reached a high degree of sophistication, the underlying principles are relatively straightforward and well understood. The interatomic force laws - a vital input into these computations - however are less well understood. Interatomic Potentials and Simulation of Lattice Defects primarily discusses the validity of a variety of force laws - either from a theoretical point of view or through comparisons of experimental results and those obtained wit...
Dislocations, Mesoscale Simulations and Plastic Flow
In the past twenty years, new experimental approaches, improved models and progress in simulation techniques brought new insights into long-standing issues concerning dislocation-based plasticity in crystalline materials. Dislocation dynamics simulations are becoming accessible to a wide range of users. This book presents to students and researchers in materials science and mechanical engineering a comprehensive coverage of the physical body of knowledge on whichthey are based. This includes classical studies, which are too often ignored, recent experimental and theoretical advances, as well as a discussion of selected applications on various topics.
Multiscale Materials Modelling
Multiscale materials modelling offers an integrated approach to modelling material behaviour across a range of scales from the electronic, atomic and microstructural up to the component level. As a result, it provides valuable new insights into complex structures and their properties, opening the way to develop new, multi-functional materials together with improved process and product designs. Multiscale materials modelling summarises some of the key techniques and their applications.The various chapters cover the spectrum of scales in modelling methodologies, including electronic structure calculations, mesoscale and continuum modelling. The book covers such themes as dislocation behaviour ...
Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys
Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics. In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.
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 a...
Defects in Solids
The last quarter-century has been marked by the extremely rapid growth of the solid-state sciences. They include what is now the largest subfield of physics, and the materials engineering sciences have likewise flourished. And, playing an active role throughout this vast area of science and engineer ing have been very large numbers of chemists. Yet, even though the role of chemistry in the solid-state sciences has been a vital one and the solid-state sciences have, in turn, made enormous contributions to chemical thought, solid-state chemistry has not been recognized by the general body of chemists as a major subfield of chemistry. Solid-state chemistry is not even well defined as to content...
High Temperature Aluminides and Intermetallics
This volume of proceedings is concerned with an increasingly important area, that of intermetallics and high temperature aluminides, which has recently been attracting a great deal of attention. Nearly 150 papers presented at the meeting held in San Diego in September 1991 are reproduced here. They cover a wide range of related topics such as the bonding characteristic and alloying behaviour of TiA1 intermetallic compounds and the cleavage fracture of ordered intermetallic alloys. All the papers have been reviewed according to the standards set by Materials Science and Engineering. This book will be of interest to metallurgists and materials scientists working with composites who are interested in the latest developments in this fast–moving field.
Dislocation Dynamics and Plasticity
In the 1950s the direct observation of dislocations became possible, stimulat ing the interest of many research workers in the dynamics of dislocations. This led to major contributions to the understanding of the plasticity of various crys talline materials. During this time the study of metals and alloys of fcc and hcp structures developed remarkably. In particular, the discovery of the so-called in ertial effect caused by the electron and phonon frictional forces greatly influenced the quantitative understanding of the strength of these metallic materials. Statis tical studies of dislocations moving through random arrays of point obstacles played an important role in the above advances. Th...
Dislocations in Solids
Dislocations are lines of irregularity in the structure of a solid analogous to the bumps in a badly laid carpet. Like these bumps, they can be easily moved, and they provide the most important mechanism by which the solid can be deformed. They also have a strong influence on crystal growth and on the electronic properties of semiconductors.
