Stottmeister Daniel, Groß Axel
Institute of Theoretical Chemistry, Ulm University, 89069, Ulm, Germany.
Helmholtz Institute Ulm (HIU), Electrochemical Energy Storage, Helmholtzstr. 11, 89069, Ulm, Germany.
ChemSusChem. 2020 Jun 19;13(12):3147-3153. doi: 10.1002/cssc.202000709. Epub 2020 May 27.
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.
在现代电池设计中，枝晶生长是一个重大问题，因为它会导致容量损失和短路。最近，有人提出自扩散势垒可以作为电池中枝晶生长发生情况的一个描述符。由于表面应变效应会改变枝晶生长，我们对多种用作电池电荷载体的金属，进行了金属自扩散势垒对施加的表面应变依赖性的第一性原理密度泛函理论（DFT）计算。总体而言，我们发现势垒对应变的依赖性相当小。我们主要将此归因于扩散中初始态和过渡态应变依赖性的抵消效应。
