Abstract
The stability of lithium atoms in α-rhombohedral boron was studied by the density functional theory and Car–Parrinello molecular dynamics (MD) simulations. At a low Li concentration (1.03 at%), a Li atom at the center of the icosahedral B 12 site (the I-site) was found to be metastable, and the potential barrier was estimated at 775±25 K (=67±25 meV). Over 800 K, Li atoms began to escape from the B 12 cage and settled at the tetrahedral site (the T-site) or at the octahedral site (the O-site). Li at the T-site was also metastable below 1400 K, and Li at the O-site was energetically the most favorable. At a high Li concentration (7.69 at%), the I-site changed to an unstable saddle point. The T-site was still metastable, and the O-site was the most stable. Regardless of concentration, MD simulations showed that Li atoms at the O-site never jumped to other sites below 1400 K. The migration of Li would be very slow below this temperature.
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