论文标题
Li-f-h三元系统高压
The Li-F-H Ternary System at High Pressures
论文作者
论文摘要
已经采用了进化晶体结构的预测搜索来探索300 GPA的三元LI-F-H系统。在静态晶格的近似中发现了亚伸阶段，其中有$ _3 $ _3 $ h $ _2 $，lif $ _2 $ h，li $ _3 $ _3 $ f $ _4 $ h，lif $ _4 $ _4 $ _4 $ _4 $，li $ $ _2 $ _2 $ _2 $ _3 $ _3 $ _3 $ _3 $ h和lif $ _3 $ h she cont in 50 mev/n in 50 mev/n in 50 mev/at in 50 mev/at in 50 mev/at in 50 mev/n in k in 50 mev/at in 0 kull at in 0 k in 0 k in 0 k.所有这些阶段都包含h $ _n $ f $ _ {n+1}^ - $（$ n $ = 1; 2）阴离子和li $^+$ cations。其他结构图案，例如LIF板，H $ _3^+$分子和f $^{δ-} $ ions在某些低焓Li-f-H结构中都存在。分析了h $ _n $ f $ _ {n+1}^ - $分子内的键，可能是弯曲或线性，对称或不对称的分子。最接近船体的五个阶段是绝缘子，而LIF $ _3 $ H是金属的，预计将消失的小超导临界温度消失。这项研究奠定了对未来温度和非谐调性在Li-F-H三元系统中化合物和合金稳定性和特性的作用的基础。
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 LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H, LiF$_4$H$_4$, Li$_2$F$_3$H and LiF$_3$H lying within 50 meV/atom of the 0 K convex hull. All of these phases contain H$_n$F$_{n+1}^-$ ($n$ = 1; 2) anions, and Li$^+$ cations. Other structural motifs such as LiF slabs, H$_3^+$ molecules, and F$^{δ-}$ ions are present in some of the low enthalpy Li-F-H structures. The bonding within the H$_n$F$_{n+1}^-$ molecules, which may be bent or linear, symmetric or asymmetric, is analyzed. The five phases closest to the hull are insulators, while LiF$_3$H 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.
