Interatomic Potential And Structural Stability

Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.

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.

Understanding the electronic structure of solids is a basic part of theoretical investigation in physics. Application of investigative techniques requires the solid under investigation to be "periodic." However, this is not always the case. This volume addresses three classes of "non-periodic" solids currently undergoing the most study: alloys, sur

Collection of selected, peer reviewed papers from the 2013 World Congress on Industrial Materials – Applications, Products and Technologies (WCIM 2013), April 1-2, 2013, Beijing, China. The 150 papers are grouped as follows: I. New and Advanced Materials; II. Material Processing Technology; III. Building Materials, Structures and Construction Technologies; IV. Environmental Engineering and Resources; V. Research and Development in the Field of Mechanical Engineering; VI. Automation, Mechatronics and Information Technology; VII. Product Design and Engineering Management.

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 with computer simulation. The format used in previous Battelle Institute Colloquia is followed. The opening session was aimed at providing an overall view of the field of interatomic forces and defect calculations by major contributors. It was led by Dr. G. H. Vineyard, one of the pioneers in this field. The second day was devoted to research papers on theoretical and experimental aspects of interatomic forces. The remaining days were devoted to research papers on computer simulation of the four types of defects: point defects, line defects, surface defects, and volume defects.

- Up-to-date compilation of the experimental data on the structures of binary compounds by Villars and colleagues. - Coloured structure maps which order the compounds into their respective structural domains and present for the first time the local co-ordination polyhedra for the 150 most frequently occurring structure types, pedagogically very helpful and useful in the search for new materials with a required crystal structure. - Crystal co-ordination formulas: a flexible notation for the interpretation of solid-state structures by chemist Bill Jensen. - Recent important advances in understanding the quantum mechanical origin of structural stability presented in two clearly-written chapters by leading experts in the field: Hafner, Majewski and Vogl. ``The Structures of Binary Compounds'' presents not only the most up-to-date compilation of the experimental data on the structures of binary compounds, but also the recent important theoretical advances in understanding the quantum-mechanical origin of structural stability. In addition to this volume, a large wall chart displaying the structure maps for the AB, ABs and AB3 stoichiometries together with the corresponding co-ordination polyhedra, has been published.The first half of the book details the successful ordering of the known experimental data in two- or three-dimensional coloured structure maps, the 150 most frequently occurring structure types being characterized for the first time by their local co-ordination polyhedra. The second half of the book details the success of first-principle theoretical calculations within the Local Density Functional Approximation in predicting the correct ground state structures of binary semiconductors, insulators and metals. The book concludes with a chapter on the cohesion and structure of solids from the more localized tight-binding point of view.