Overview

The coupled mechanical, entropic, and space-charge effects preclude the fundamental understanding of the influence of grain boundaries effect on charge segregation/transport dynamics and therefore the Fermi level. In this project, by combining electronic structure calculations with Monte-Carlo methods and machine learning approaches, we develop a computational framework for understanding the role of all these variables. The focus is on the interplay of bulk (Fermi level) and GB effects by studying dopant distributions under equilibrium and non-equilibrium conditions as well as the formation of grain boundary phases.