Introduction: Modeling Crystal Interfaces

Abstract

Interfaces represent an integral part of the understanding, design, and processing of modern materials [1, 4–6]. Many phenomena and properties, ranging from electronic and optical to thermal and mechanical in nature, are known to be dominated by the presence of interfaces. The basic paradigm for understanding and controlling interfacial phenomena is the concept of structure-property correlation, well known in materials science. In the remaining sections of this chapter, we will discuss the application of this concept to grain boundaries. The reader should keep in mind that while the modeling of grain boundaries is a significant problem in and of itself, the modeling concepts and simulation methods developed and applied in this context, apply equally well to other types of interfacial materials.