NaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure family

Kaufman, Jonas L.; Van der Ven, Anton

doi:10.1103/physrevmaterials.3.015402

Na_xCoO₂ phase stability and hierarchical orderings in the O3/P3 structure family

Journal Article · Wed Jan 09 23:00:00 EST 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.3.015402· OSTI ID:1544136

Kaufman, Jonas L. ^[1]; Van der Ven, Anton ^[1]

Univ. of California, Santa Barbara, CA (United States)

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 Na_xCoO₂ (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.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Synthetic Control Across Length-scales for Advancing Rechargeables (SCALAR); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: FG02-97ER25308; SC0019381; AC02-05CH11231

OSTI ID:: 1544136

Alternate ID(s):: OSTI ID: 1490505

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 1 Vol. 3; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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