This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.

This text presents a concise and thorough introduction to the main concepts and practical applications of thermodynamics and kinetics in materials science. It is designed with two types of uses in mind: firstly for one or two semester university course for mid- to - upper level undergraduate or first year graduate students in a materials-science-oriented discipline and secondly for individuals who want to study the materials on their own. The following major topics are discussed: basic laws of classical and irreversible thermodynamics, phase equilibria, theory of solutions, chemical reaction thermodynamics and kinetics, surface phenomena, stressed systems, diffusion and statistical thermodynamics. A large number of example problems with detailed solutions are included as well as accompanying computer-based self-tests, consisting of over 400 questions and 2000 answers with hints for students. Computer-based laboratories are provided, in which a laboratory problem is posed and the experiment described. The student can "perform" the experiments and change the laboratory conditions to obtain the data required for meeting the laboratory objective. Each "laboratory" is augmented with background material to aid analysis of the experimental results.