| Literature DB >> 33242051 |
Julius Koettgen1, Christopher J Bartel, Jimmy-Xuan Shen, Kristin A Persson, Gerbrand Ceder.
Abstract
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.Entities:
Year: 2020 PMID： 33242051 DOI： 10.1039/d0cp04500d
Source DB: PubMed Journal: Phys Chem Chem Phys ISSN： 1463-9076 Impact factor: 3.676