NaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure family
Abstract
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. Here, we performed a first-principles study of NaxCoO2 (0 ≤ x ≤ 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 CoO2 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.
- Authors:
-
- Univ. of California, Santa Barbara, CA (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Synthetic Control Across Length-scales for Advancing Rechargeables (SCALAR); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1544136
- Alternate Identifier(s):
- OSTI ID: 1490505
- Grant/Contract Number:
- FG02-97ER25308; SC0019381; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Kaufman, Jonas L., and Van der Ven, Anton. NaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure family. United States: N. p., 2019.
Web. doi:10.1103/physrevmaterials.3.015402.
Kaufman, Jonas L., & Van der Ven, Anton. NaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure family. United States. https://doi.org/10.1103/physrevmaterials.3.015402
Kaufman, Jonas L., and Van der Ven, Anton. Thu .
"NaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure family". United States. https://doi.org/10.1103/physrevmaterials.3.015402. https://www.osti.gov/servlets/purl/1544136.
@article{osti_1544136,
title = {NaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure family},
author = {Kaufman, Jonas L. and Van der Ven, Anton},
abstractNote = {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. Here, we performed a first-principles study of NaxCoO2 (0 ≤ x ≤ 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 CoO2 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.},
doi = {10.1103/physrevmaterials.3.015402},
journal = {Physical Review Materials},
number = 1,
volume = 3,
place = {United States},
year = {Thu Jan 10 00:00:00 EST 2019},
month = {Thu Jan 10 00:00:00 EST 2019}
}
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