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By using molecular dynamics method, transition of Al-Co alloy from liquid to amorphous structure has been investigated theoretically. The structure parameters, pair distribution functions (PDF), bond-angle distribution functions, and Voronoi polyhedra analysis are adopted as indicators of the evolution of clusters in Al-Co alloy during the rapid cooling processes. We found that below transition temperature, the second peak of PDF curves splits into two pronounced subpeaks, while at all temperature the PDF curves gradually converge to unity at large distance. This indicates that the amorphous alloy exhibits local ordering structure and has no long-range ordering. Besides, the bond-angle distribution function predicts that the degrees in the vicinity of 63.4 and 113.4 are dominated in the system during the processes of rapid annealing, which represent that the icosahedral structures are dominant. Together with the cluster structures observed in simulation, Voronoi polyhedra analysis shows that the most popular polyhedron is full icosahedron with the Voronoi index <0, 0, 12, 0>, which is always predominant in bulk metallic glass (MG) formers with excellent glass forming ability. Our studies indicated that doping of cobalt atoms in the Al-based alloy should have a better capacity of forming MG. [ABSTRACT FROM AUTHOR]

Organic-inorganic trihalide perovskites have become one of hotspots in the field of photoelectric functional materials. Based on first-principles calculations within density functional theory, we analyzed the changes of the electronic structure of the perovskite MAPbBr3 under different pressures. We found that the band gap of compressed perovskite MAPbBr3 exhibits a significant red-shift under a relatively mild pressure of ∼ 1.877 GPa and becomes larger under higher pressure. This can be semiquantitatively explained by the effects of hydrogen bonding between organic MA cation and bromine framework. These effects drive rotations of PbBr6 octahedral in order to fit the local environment. Results of Bader analysis under different pressures suggest that Coulomb interaction driven by charge transfer leads to movement of the amine end of MA cation towards Br atoms and alters the predominant Pb-Br-Pb bond angle. Given that, compressed perovskite MAPbBr3 exhibits notable band gap changes. Our results provide an efficient and clean approach to optimize photovoltaic properties of organic-inorganic trihalide perovskites. [ABSTRACT FROM AUTHOR]