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200705_CaB12H12_ms.pdf (988.67 kB)

First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

preprint
submitted on 05.07.2020 and posted on 06.07.2020 by Julius Koettgen, Christopher Bartel, Jimmy-Xuan Shen, Kristin Persson, Gerbrand Ceder
Calcium dodecahydro-closo-dodecaborate, CaB12H12, was calculated to have a percolating Ca migration path with low activation barrier (650 meV). The formation of Ca vacancies required for diffusion was calculated to be thermodynamically feasible by substitution of Ca with Al, Bi, or a number of trivalent rare-earth cations

Funding

Joint Center for Energy Storage Research

History

Email Address of Submitting Author

bartel.chrisj@gmail.com

Institution

University of California, Berkeley

Country

United States

ORCID For Submitting Author

0000-0002-5198-5036

Declaration of Conflict of Interest

This work was supported financially by the Volkswagen group.

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