基态
材料科学
结晶学
相(物质)
能量(信号处理)
理论(学习稳定性)
国家(计算机科学)
空位缺陷
算法
物理
组合数学
原子物理学
机器学习
计算机科学
化学
数学
量子力学
作者
Jonas L. Kaufman,Anton Van der Ven
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2019-01-10
卷期号:3 (1)
被引量:45
标识
DOI:10.1103/physrevmaterials.3.015402
摘要
The operation of Na-ion batteries is closely linked to the occurrence of phase transitions and Na ordering within the electroactive materials of their electrodes. We performed a first-principles study of ${\mathrm{Na}}_{x}{\mathrm{CoO}}_{2}$ ($0\ensuremath{\le}x\ensuremath{\le}1$) to establish phase stability among O3, P3, O1, and staged hybrid O1-O3 host structures and to determine low-energy Na orderings within each host. We predict several staircases of ground-state orderings, many of which are found to remain ordered at room temperature. At high Na content, the ground states belong to a family of vacancy row orderings in O3 with distorted ${\mathrm{CoO}}_{2}$ layers. In P3, where the available Na sites form a honeycomb network, we discover three families of hierarchical ground-state orderings at intermediate compositions that essentially consist of domains of the $x=1/2$ ground state periodically separated by antiphase boundaries. Our results agree with the experimentally reported voltage profile and the observed changes in stacking sequence with Na concentration.
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