Surface properties, thermal expansion, and segregation in the U–Zr solid solution

Atomistic simulation results of the (γU, βZr) solid solution behavior are discussed, including the behavior of the lattice parameter and coefficient of thermal expansion as a function of concentration and temperature. Output from these calculations is used to study the surface structure of U–Zr for different crystallographic orientations, determining the respective concentration profiles, surface energy, and segregation behavior. The segregation of Zr to the surface and overall composition of the near-surface region is studied as a function of concentration and temperature.