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.