Atomistic Methods for Structure-Property Correlations

Abstract

There is a general belief that physical properties of crystals can be classified, to a first approximation, according to its structure. The basis of this thinking is that there is close correlation between structure and the chemical bonding between atoms which in turn controls the properties [1]. Although it is not guaranteed to be always successful, this can be a good starting point toward the understanding of materials properties and behavior. In this section we discuss the use of atomistic techniques to study interfaces, primarily grain boundaries, in the context of structure-property correlation. As we will see, these methods are a subset of the multiscale techniques treated extensively in Chapters 1–4. Using grain boundary as a prototypical crystal defect, we examine how atomistic simulation techniques can be brought together to determine the physical properties of crystalline materials with well-characterized defect microstructure. This section also serves as an introduction to the subsequent sections which are concerned, in one way or another, with probing the structure and associated properties of grain boundaries.