Prediction of novel ordered phases in U-X (X= Zr, Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W) binary alloys under high pressure

Theoretical study of the structural and thermodynamic properties of U–He compounds under high pressure

“…However, from the calculated ELF and charge density difference between U and U atoms, it can be seen that there are covalent bonds between neighboring U atoms in both Fmmm -U 4 He and P 1̄-U 6 He, very similar to the situation observed in uranium-based transition metal alloys. 41,42 We also note the strong anti-bonding feature of the He 2 dimer in Fmmm -U 4 He. It is in sharp contrast the obvious bonding of the O 2 dimer in UO 2 .…”

“…The lattice parameters and atomic sites of Fmmm -U 4 He and P 1̄-U 6 He are summarized in Table S1 (ESI†). It is worthwhile noting that neither the structures of Fmmm -U 4 He and P 1̄-U 6 He, nor their uranium matrices bear any resemblance to the uranium-based alloys or compounds, or the high-pressure phase of pure uranium, 41,42 indicating they are new structure unknown by far.…”

Exploring the Coexistence Conditions and Intrinsic Relationships between Electrides, Superconductivity, Kagome Lattice, and Superionic Behaviors in Li–Ge Compounds

“…1,2 They play a crucial role in deepening our understanding of material properties and their variations. 4,5 Li, as the simplest metal in the periodic table, undergoes metal → semiconductor → metal phase transitions with increasing pressure, among which the Li atoms with the cI16 phase exhibit a superconductivity. 6 Furthermore, due to the strong electronegativity of Li atoms 7 stable compounds can be form with other elements under high pressure, exhibiting various interesting structures and properties, such as superconductivity, 8−10 electrides, 7,11 Kagome lattices, 12,13 layered structures, 1,14 high coordination (HC) structures, 15,16 and superionic states.…”

“…The search for multifunctional materials with high-quality structures has been a frontier research topic in the fields of condensed matter physics, chemistry, and materials science, as well as a major issue in high-pressure science. − Pressure, temperature, and chemical composition, as independent physical variables, can induce numerous novel physical phenomena that are difficult to observe under ambient conditions. , They play a crucial role in deepening our understanding of material properties and their variations. , Li, as the simplest metal in the periodic table, undergoes metal → semiconductor → metal phase transitions with increasing pressure, among which the Li atoms with the cI 16 phase exhibit a superconductivity . Furthermore, due to the strong electronegativity of Li atoms stable compounds can be form with other elements under high pressure, exhibiting various interesting structures and properties, such as superconductivity, − electrides, , Kagome lattices, , layered structures, , high coordination (HC) structures, , and superionic states. , It is an interesting and important question whether these phenomena can occur in the same system.…”