Abstract
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.
Highlights
Since their introduction in 1991, Li-ion batteries have become the dominant energy storage technology for portable devices and have seen various improvements over the years, which has allowed them to approach their theoretical energy density.[1]
This study showed a linear strain dependence of the Ag self-diffusion barrier, which is, relatively small, the barriers change by only approximately 20 meV if the lattice constant is changed by 5 %
We studied the influence of strain on several surface properties of metals that are used as charge carriers in batteries
Summary
Dendrite growth poses a significant problem in the design of modern batteries as it can lead to capacity loss and short-circuiting. 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. 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
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