论文标题
从头算材料信息学揭示的二进制替代方案，以改善Linio2的周期性能
Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO2 Revealed by Ab Initio Materials Informatics
论文作者
论文摘要
我们通过基于仿真的材料信息学（AIMI）方法来探索基于Linio2的阴极材料，并具有两元素取代。根据我们先前的研究，较高的周期性能与电荷分离周期期间的结构变化较小密切相关。后者可用于评估前者。但是，如果我们针对完整的替换空间，即使对于所有二元组合，完整的模拟也是不可行的。为了避免这样的详尽搜索，我们依靠贝叶斯优化。实际上，通过仅搜索所有组合的4％，我们的AIMI方法发现了两种有希望的组合，即CR-MG和CR-RE，而每个原子本身都从未改善性能。我们得出的结论是，这种协同作用从来没有限制在一个共同的策略中，而限制了“良好”元素的组合，这些元素可以单独提高性能。此外，我们通过阐明晶体结构变化的机制提出了二元取代的指南。
We explore LiNiO2-based cathode materials with two-element substitutions by an ab initio simulation based materials informatics (AIMI) approach. According to our previous study, a higher cycle performance strongly correlates with less structural change during charge-discharge cycles; the latter can be used for evaluating the former. However, if we target the full substitution space, full simulations are infeasible even for all binary combinations. To circumvent such an exhaustive search, we rely on Bayesian optimization. Actually, by searching only 4% of all the combinations, our AIMI approach discovered two promising combinations, Cr-Mg and Cr-Re, whereas each atom itself never improved the performance. We conclude that the synergy never emerges from a common strategy restricted to combinations of "good" elements that individually improve the performance. In addition, we propose a guideline for the binary substitutions by elucidating the mechanism of crystal structure change.
