Bimetallic nanoparticles have been identified as candidate systems in which to sequester metallic nuclear waste. Here we analyze some of the basic energetics and kinetics of gold-nickel and gold-copper bimetallic clusters, and of Au/radionuclide clusters using a cluster expansion method. In particular, we characterize the structural stability of interphase boundaries under various relevant stress conditions, and characterize diffusion processes at the interfaces. We also determine structures and diffusion processes in both ordered and random alloys. Implications for sequestration of radionuclides are discussed.
This work was supported by This work was supported by the Center for Hierarchical Wasteform Materials (CHWM), an Energy Frontier Research Center (EFRC) funded by the United States Department of Energy Office of Basic Energy Sciences through Award DE-SC0016574.