Department of Materials Chemistry, National Institute of Chemistry, Hajdrihova ulica 19, 1000 Ljubljana, Slovenia.
Phys Chem Chem Phys. 2019 Jan 30;21(5):2434-2442. doi: 10.1039/c8cp06171h.
One of the crucial steps for the development of batteries is understanding the interface stability and morphological changes occurring during continuous stripping and deposition. In order to investigate the dependence of morphology evolution on surface orientation, we examine the energetics and growth mechanism on magnesium (0001), (101[combining macron]0), (101[combining macron]1), (112[combining macron]0) and (112[combining macron]1) surface orientations using density functional theory and kinetic Monte Carlo simulations. Workfunctions, surface, adsorption and interaction energies, diffusion barriers and k-rates for diffusion via hopping and exchange mechanisms are studied. The results provide a comprehensive relationship between these properties and morphology evolution. The latter shows strong dependence on the surface orientation, demonstrating the need for all commonly present facets to be studied, instead of focusing only on the most stable surface orientation.
电池发展的关键步骤之一是了解在连续剥离和沉积过程中发生的界面稳定性和形态变化。为了研究形态演变对表面取向的依赖性，我们使用密度泛函理论和动力学蒙特卡罗模拟研究了镁 (0001)、(101[combining macron]0)、(101[combining macron]1)、(112[combining macron]0) 和 (112[combining macron]1) 表面取向的能量和生长机制。研究了功函数、表面、吸附和相互作用能、扩散势垒以及通过跳跃和交换机制扩散的 k 率。结果提供了这些性质与形态演变之间的综合关系。后者强烈依赖于表面取向，表明需要研究所有常见的晶面，而不是仅关注最稳定的表面取向。
