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Get Free AccessCalcium 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
Julius Koettgen, Christopher J. Bartel, Jimmy‐Xuan Shen, Kristin Persson, Gerbrand Ceder (2020). First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca. , DOI: https://doi.org/10.26434/chemrxiv.12612278.v1.
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Type
Preprint
Year
2020
Authors
5
Datasets
0
Total Files
0
Language
en
DOI
https://doi.org/10.26434/chemrxiv.12612278.v1
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