Modeling of multicomponent systems: Role of Mo and Si on the interaction of Al and γ-UMo

Experimental work based on the analysis of Al/UMo diffusion couples contemplates the addition of other elements for dealing with the known problem of Al diffusion in the γ-UMo solid solution. In this work, we apply an atomistic modeling tool to gain understanding on the interactions that lead to this behavior, and therefore establish a framework for studying the role of additives via their interaction with Al, U, and Mo. As a first step to do this, we examine the interaction of a thin Al film on a γ-UMo substrate. It is found that the model reproduces and provides an explanation for the trends observed experimentally, leading to the conclusion that it might be possible to describe the complex problem of the interaction between several elements in a rather simple and straightforward modeling framework.