Defang Duan

Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity

The high pressure structures, metallization, and superconductivity of recently synthesized H2-containing compounds (H2S)2H2 are elucidated by ab initio calculations. The ordered crystal structure with P1 symmetry is determined, supported by the good agreement between theoretical and experimental X-ray diffraction data, equation of states, and Raman spectra. The Cccm structure is favorable with partial hydrogen bond symmetrization above 37 GPa. Upon further compression, H2 molecules disappear and two intriguing metallic structures with R3m and Im-3m symmetries are reconstructive above 111 and 180 GPa, respectively. The predicted metallization pressure is 111 GPa, which is approximately one-third of the currently suggested metallization pressure of bulk molecular hydrogen. Application of the Allen-Dynes-modified McMillan equation for the Im-3m structure yields high Tc values of 191 K to 204 K at 200 GPa, which is among the highest values reported for H2-rich van der Waals compounds and MH3 type hydride thus far.

Pressure-induced decomposition of solid hydrogen sulfide

Solid hydrogen sulfide is well known as a typical molecular crystal but its stability under pressure is still under debate. Particularly, Eremets et al. found the high pressure superconductivity with

Pressure-induced phase transition in hydrogen-bonded supramolecular adduct formed by cyanuric acid and melamine.

T_{c}\approx

Stability of hydrogen-bonded supramolecular architecture under high pressure conditions: pressure-induced amorphization in melamine-boric acid adduct.

190 K in a H

Hydrogen bond symmetrization and superconducting phase of HBr and HCl under high pressure: An ab initio study

_{2}

Mechanical and metallic properties of tantalum nitrides from first-principles calculations

S sample [arXiv: 1412.0460 (2014)] which is associates with the elemental decomposition into H

Pressure-Induced Phase Transition in Hydrogen-Bonded Supramolecular Structure: Guanidinium Nitrate

_{3}

Nitrogen concentration driving the hardness of rhenium nitrides.

S [Sci. Rep. 4, 6968 (2014)]. Therefore, on what pressure H

Structural properties and halogen bonds of cyanuric chloride under high pressure.

_{2}

Cubic C96: a novel carbon allotrope with a porous nanocube network

S can decompose and which kind of the products of decomposition urgent need to be solved. In this paper, we have performed an extensive structural study on different stoichiometries H