Atomistic Modeling of Multicomponent Systems

Abstract

The need to accelerate materials design programs based on economical and efficient modeling techniques provides the framework for the introduction of approximations in otherwise rigorous theoretical schemes. Several quantum approximate methods have been introduced through the years, bringing new opportunities for the efficient understanding of complex multicomponent alloys at the atomic level. As a promising example of the role that these methods might have in the development of complex systems, in this work we discuss the Bozzolo-Ferrante-Smith (BFS) method for alloys and its application to a variety of multicomponent systems for a detailed analysis of their defect and phase structure and their properties. Examples include the study of the phase structure of new Ru-rich Ni-base superalloys, the role of multiple alloying additions in high temperature intermetallic alloys, and interfacial phenomena in nuclear materials, highlighting the benefits that can be obtained from introducing simple modeling techniques to the investigation of complex systems.