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pro vyhledávání: '"Bi, Tiange"'
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:
http://arxiv.org/abs/2201.00130
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:
http://arxiv.org/abs/2112.15193
Autor:
Wang, Xiaoyu, Bi, Tiange, Hilleke, Katerina P., Lamichhane, Anmol, Hemley, Russell J., Zurek, Eva
First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a carbonaceous sulfur hydride material under pressure. Calculations were pe
Externí odkaz:
http://arxiv.org/abs/2109.09898
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:
http://arxiv.org/abs/2012.15336
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:
http://arxiv.org/abs/2012.14985
Autor:
Zurek, Eva, Bi, Tiange
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of numerous novel
Externí odkaz:
http://arxiv.org/abs/1810.12338
Evolutionary algorithms and the particle swarm optimization method have been used to predict stable and metastable high hydrides of iron between 150-300 GPa that have not been discussed in previous studies. Cmca FeH5, Pmma FeH6 and P2/c FeH6 contain
Externí odkaz:
http://arxiv.org/abs/1809.08323
The computational and experimental exploration of the phase diagrams of binary hydrides under high pressure has uncovered phases with novel stoichiometries and structures, some which are superconducting at quite high temperatures. Herein we review th
Externí odkaz:
http://arxiv.org/abs/1806.00163
Evolutionary algorithms (EA) coupled with Density Functional Theory (DFT) calculations have been used to predict the most stable hydrides of phosphorous (PHn, n = 1-6) at 100, 150 and 200 GPa. At these pressures phosphine is unstable with respect to
Externí odkaz:
http://arxiv.org/abs/1509.05455
Autor:
Zhang, Dandan, Xu, Xuedi, Lu, Mingchun, Bi, Tiange, Tian, Yuanye, Zhang, Songbo, Yan, Yan, Du, Yonghui, Zhang, Miao, Gao, Lili
Publikováno v:
In Computational Materials Science July 2020 180
