The Li-F-H Ternary System at High Pressures
arXiv:2012.15336 · doi:10.1063/5.0041490
Abstract
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiFH, LiFH, LiFH, LiFH, LiFH and LiFH lying within 50 meV/atom of the 0 K convex hull. All of these phases contain HF ( = 1; 2) anions, and Li cations. Other structural motifs such as LiF slabs, H molecules, and F ions are present in some of the low enthalpy Li-F-H structures. The bonding within the HF molecules, which may be bent or linear, symmetric or asymmetric, is analyzed. The five phases closest to the hull are insulators, while LiFH is metallic and predicted to have a vanishingly small superconducting critical temperature. This study lays the foundation for future investigations of the role of temperature and anharmonicity on the stability and properties of compounds and alloys in the Li-F-H ternary system.
arXiv comment11 pages, 4 figures, 1 table
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