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• W1975667931 endingPage "11979" @default.
• W1975667931 startingPage "11975" @default.
• W1975667931 abstract "The stability of lithium atoms in α-rhombohedral boron was investigated by first-principles calculations of total energies and molecular dynamics (MD) simulations. In the case of a low concentration (1.03 at. %), Li at the center of the icosahedral B12 site (the I-site) had a negative binding energy, which suggests Li at the I-site is unstable. However, MD simulations at temperatures below 750 K indicated that Li is still confined in the B12 cage under these conditions, which means Li at the I-site is metastable. Over 800 K, Li began to move away from the B12 site and settled at the tetrahedral site (the T-site) or at the octahedral site (the O-site). Li at the T-site also had a negative binding energy, but MD simulations indicated it was metastable up to 1400 K and did not move to other sites. Li at the O-site was energetically the most favorable, having a positive binding energy. In the case of a high concentration (7.69 at. %), the I-site changed to an unstable saddle point. At this concentration, the T-site was metastable and the O-site became the most stable. In MD simulations at 1400 K, Li atoms at the O-site never jumped to other sites regardless of concentration. Considering these facts, the diffusion coefficient of Li in α-rhombohedral boron would have to be very small below 1400 K." @default.
• W1975667931 created "2016-06-24" @default.
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• W1975667931 date "2005-11-22" @default.
• W1975667931 modified "2023-10-10" @default.
• W1975667931 title "Theoretical Study of the Stability of Lithium Atoms in α-Rhombohedral Boron" @default.
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• W1975667931 doi "https://doi.org/10.1021/jp053031v" @default.
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