Enhanced Hydrogen Evolution Catalysis of Pentlandite due to the Increases in Coordination Number and Sulfur Vacancy during Cubic-Hexagonal Phase Transition.

The search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS2 and WS2 . Cubic pentlandite [cPn, (Fe, Ni)9 S8 ] can be a functional material in batteries, solar cells, and catalytic fields. However, no report about the material properties of other phases of pentlandite exists. In this study, the unit-cell parameters of a new phase of pentlandite, sulfur-vacancy enriched hexagonal pentlandite (hPn), and the phase boundary between cPn and hPn are determined for the first time. Compared to cPn, the hPn shows a high coordination number, more sulfur vacancies, and high conductivity, which result in significantly higher hydrogen evolution performance of hPn than that of cPn and make the non-nano rock catalyst hPn superior to other most known nanosulfide catalysts. The increase of sulfur vacancies during phase transition provides a new approach to designing functional materials.

Cyclodextrin-induced phase transformation of cesium copper bromide perovskite.

Phase transformation represents a fascinating way to tune the structural and optical properties of metal halide perovskites. Macrocyclic cyclodextrin could trigger transformation of cesium copper bromide, driven by strong interactions of the macrocyclic hydroxyl groups with the perovskite cesium and bromide ions.

A triatomic carbon and derived pentacarbides with superstrong mechanical properties.

Diamond has the largest hardness of any natural material with an experimental Vickers hardness value of 90-150 GPa. Here, we reported the stable triatomic carbon allotrope with giant hardness closing that of diamond and a family of pentacarbides with superstrong mechanical properties from the state-of-the-art theoretical calculations. The triatomic carbon allotrope can be transformed into a two-dimensional carbon monolayer at a high temperature. We predicted that the triatomic carbon allotrope holds a hardness of 113.3 GPa, showing the potential capability of cracking diamond. Substitution with Al, Fe, Ir, Os, B, N, Si, W, and O element resulted in strong pentacarbides with Young's modulus of 400-800 GPa. SiC5, BC5, IrC5, and WC5 are superhard materials with Vickers hardness over 40 GPa, of which BC5 was successfully synthesized in previous experimental reports. Our results demonstrated the potential of the present strong triatomic carbon and pentacarbides as future high-performance materials.

Graphene-like monolayer monoxides and monochlorides.

Two-dimensional monolayer materials, with thicknesses of up to several atoms, can be obtained from almost every layer-structured material. It is believed that the catalogs of known 2D materials are almost complete, with fewer new graphene-like materials being discovered. Here, we report 2D graphene-like monolayers from monoxides such as BeO, MgO, CaO, SrO, BaO, and rock-salt structured monochlorides such as LiCl, and NaCl using first-principle calculations. Two-dimensional materials containing d-orbital atoms such as HfO, CdO, and AgCl are predicted. Adopting the same strategy, 2D graphene-like monolayers from mononitrides such as scandium nitride (ScN) and monoselenides such as cadmium selenide (CdSe) are discovered. Stress engineering is found to help stabilize 2D monolayers, through canceling the imaginary frequency of phonon dispersion relation. These 2D monolayers show high dynamic, thermal, kinetic, and mechanic stabilities due to atomic hybridization, and electronic delocalization.

Thermal mismatch strain induced disorder of Y2Mo3O12 and its effect on thermal expansion of Y2Mo3O12/Al composites.

Fully dense Y2Mo3O12/Al composites were prepared by squeeze-casting. Relatively mild conditions of 750 °C/20 min/50 MPa were used in order to avoid reaction of the components. SEM, Raman spectroscopy, XRD and dilatometry were used to characterize the microstructures and morphologies of the composites. Zero thermal expansion was achieved in the temperature range where the thermal mismatch strain was zero. We show that the CTE mismatch of Al and Y2Mo3O12 results in compressive and tensile strains that distort the Y2Mo3O12 lattice. We establish a novel method to measure the negative thermal expansion (NTE) materials' CTE under strain by measuring the composites' CTE and calculating the thermal mismatch strain between the NTE ceramic and the metal matrix. The relationship between thermal strain and Raman shift is established and measured and the simulated results are in good agreement. We also find Y2Mo3O12 to have a positive CTE when the surface strain is ≥0.80 × 10-2%.

Multiple quasicrystal approximants with the same lattice parameters in Al-Cr-Fe-Si alloys.

By means of atomic-resolution high-angle annular dark-field scanning transmission electron microscopy, we found three types of giant approximants of decagonal quasicrystal in Al-Cr-Fe-Si alloys, where each type contains several structural variants possessing the same lattice parameters but different crystal structures. The projected structures of these approximants along the pseudo-tenfold direction were described using substructural blocks. Furthermore, the structural relationship and the plane crystallographic groups in the (a, c) plan of these structural variants was also discussed. The diversity of quasicrystal approximants with the same lattice parameters was shown to be closely related to the variety of shield-like tiles and their tiling patterns.