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Superionic states are phases of matters that can simultaneously exhibit some of the properties of a fluid and of a solid. Superionic states of ice, H$_{3}$O, He-H$_{2}$O or He-NH$_{3}$ compounds have been reported in previous works. Silicon, sodium, and hydrogen are abundant elements inside the earth. Here, we use ab initio calculations to show that, at extreme conditions inside the earth, Na, Si, and H can form many hypervalent compounds that some of them can exist every close to ambient pressure, and surprisingly a previously unknown type of superionic state of $Poverline3m1 - $Na$_{2}$SiH$_{6}$ can form as well. Our work focused on new superionic state of Na$_{2}$SiH$_{6}$, and the results also reveal several different hypervalent Si-H anions discovered, which are different from individual SiH$_{5}^{,-}$ and octahedral SiH$_{6}^{,2-}$ in previous research of ternary alkali hypervalent silicon hydrides. Our work provides some advice on further investigations on potential ternary hydrides inside the earth.
Predicting a new Dirac semimetal (DSM), as well as other topological materials, is quite challenging, since the relationship between crystal structure, composing atoms and the band topology is complex and elusive. Here, we demonstrate an approach to
The search for hydride compounds that exhibit high $T_c$ superconductivity has been extensively studied. Within the range of binary hydride compounds, the studies have been developed well including data-driven searches as a topic of interest. Toward
Polyhydrides offer intriguing perspectives as high-temperature superconductors. Here we report the high-pressure synthesis of a series of lanthanum-yttrium ternary hydrides: cubic hexahydride $(La,Y)H_{6}$ with a critical temperature $T_{C}$ = 237 +/
Solid-state materials with high ionic conduction are necessary to many technologies including all-solid-state Li-ion batteries. Understanding how crystal structure dictates ionic diffusion is at the root of the development of fast ionic conductors. H
The complex structures and electronic properties of alkali metals and their alloys provide a natural laboratory for studying the interelectronic interactions of metals under compression. A recent theoretical study (J. Phys. Chem. Lett. 2019, 10, 3006