Scale Bridging Description Of Coherent Phase Equilibria In The Presence Of Surfaces And Interfaces

We investigate phase separation including elastic coherency effects in the bulk and at surfaces and find a reduction of the solubility limit in the presence of free surfaces. This mechanism favors phase separation near free surfaces even in the absence of external stresses. We apply the theory to hydride formation in nickel, iron, and niobium and obtain a reduction of the solubility limit by up to two orders of magnitude at room temperature in the presence of free surfaces. We develop in particular a scale bridging description of the solubility limit in the low-temperature regime, where the long-ranged elastic effects are expressed through a geometrical solubility modification factor, which expresses the difference to bulk systems. This expression allows to include elastic coherency effects near surfaces, e.g., in ab initio simulations.