New Insights into Complex Materials Using Reverse Monte Carlo Modeling

Abstract

Local structure and disorder in crystalline materials are increasingly recognized as the key to understanding their functional properties. From negative thermal expansion to dielectric response to thermoelectric properties to ionic conductivity, a clear picture of the local atomic arrangements is essential for understanding these phenomena and developing new practical systems. The combination of total scattering and reverse Monte Carlo (RMC) modeling can provide an unprecedented level of structural detail. In this article, we briefly introduce the method and present a short overview of the scientific areas in which RMC has provided important new insights. Finally, we discuss how the RMC algorithm can be used to combine inputs from multiple experimental techniques, thus moving toward a complex modeling paradigm and helping us to fully understand complex functional materials.