Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Tiange Bi"'
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-9 (2022)
Abstract Recently, room temperature superconductivity was measured in a carbonaceous sulfur hydride material whose identity remains unknown. Herein, first-principles calculations are performed to provide a chemical basis for structural candidates der
Externí odkaz:
https://doaj.org/article/1ec8396e07ba4473b8f6783b2866a09c
Publikováno v:
Crystals, Vol 9, Iss 9, p 441 (2019)
Interest in Na-S compounds stems from their use in battery materials at 1 atm, as well as the potential for superconductivity under pressure. Evolutionary structure searches coupled with Density Functional Theory calculations were employed to predict
Externí odkaz:
https://doaj.org/article/bc2c20676b4e4be8b261d28b19d997cd
Publikováno v:
Chemistry – A European Journal. 27:14858-14870
Tetrahydrides crystallizing in the ThCr2 Si2 structure type have been predicted to become stable for a plethora of metals under pressure, and some have recently been synthesized. Through detailed first-principles investigations we show that the metal
Publikováno v:
Eva Zurek
Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing one-dimensi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86f6ee4eeafa2eb32f8661f7357e8310
Publikováno v:
J Chem Phys
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$_4$,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b12c681a200b3b4a96e105e8bec1d56
https://europepmc.org/articles/PMC10319450/
https://europepmc.org/articles/PMC10319450/
Publikováno v:
Eva Zurek
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the energetic ordering
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47eccbfd0e38752fc2b74cd2a2602f56
Publikováno v:
The journal of physical chemistry letters. 11(22)
Evolutionary searches have predicted a number of ternary Ca-S-H phases that could be synthesized at pressures of 100-300 GPa.
Publikováno v:
Physical Review B. 101
While exploring potential superconductors in the C-S-H ternary system using first-principles crystal structure prediction methods, we uncovered a class of hydride perovskites based on the intercalation of methane into an ${\mathrm{H}}_{3}\mathrm{S}$
Evolutionary searches predicted a number of ternary phases that could be synthesized at pressures of 100-300~GPa. $P6_3/mmc$ CaSH$_2$, $Pnma$ CaSH$_2$, $Cmc2_1$ CaSH$_6$, and $I\bar{4}$ CaSH$_{20}$ were composed of a Ca-S lattice along with H$_2$ mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bce3e1ac4e58784a490ca3fc465282b2
Publikováno v:
The Journal of Physical Chemistry C. 122:17437-17446
On compression of α-cristobalite SiO2 to pressures above approximately 12 GPa, a new polymorph known as cristobalite X-I forms. The existence of cristobalite X-I has been known for several decades; however, consensus regarding its exact atomic arran