Localization Parameter for the Prediction of Interface Structures and Reactions

Abstract

Abstract This article summarizes a physical model of an interface structure and shows how the model helps in optimizing atomistic modeling studies. It presents the orientation relationship of the interface structure to define the mutual crystallographic position of adjacent crystals. The article describes the model-informed atomistic modeling of the interface structures for interpolating the results of atomistic modeling to predict the properties of interfaces. Theories to predict low-energy orientation relationships are described. The article discusses the use of the localization parameter, such as shear modulus, bonding energy, and transformations, for prediction of interface structures. It provides information on the application of the atomistic modeling of interface structure to predict interface reaction mechanisms.