Introduction

In this chapter, we present the conceptual framework that motivates the development of a predictive multiscale approach to Integrated Computational Materials Science and Engineering. Clear distinction among theories, models, and simulations allow us to categorize the underlying physical principles used, the realization of those principles, and their implementation on a computational architecture. The physical theories that are explored in this volume can be combined into coherent multi-theory constructs that preserve the fidelity of each theory over its range of applicability. Similarly, models of these physical theories, which can be realized in computer simulations, must respect their range of validity over both spatial and temporal scales. The principles and procedures presented in this book promote a clear and concise methodological approach for the creation of predictive multi-theory, multi-model, multiscale simulations.