Strain Dependence of Metal Anode Surface Properties

Dendrite growth poses a significant problem in the design of modern batteries as it can lead to capacity loss and short-circuiting. Recently, it has been proposed that self-diffusion barriers might be used as a descriptor for the occurrence of dendrite growth in batteries. As surface strain effects can modify dendritic growth, we present first-principles DFT calculations of the dependence of metal self-diffusion barriers on applied surface strain for a number of metals that are used as charge carriers in batteries. Overall, we find a rather small strain dependence of the barriers. We mainly attribute this to cancellation effects in the strain dependence of the initial and the transition states in diffusion.