No abstract

Density functional theory (DFT) based calculations have been conducted to draw a broad picture of pressure induced band structure evolution in various phases of organic and inorganic halide perovskite materials. Under a wide range of pressure applied, distinct band structure behaviors including magnitude change of band gap, direct-indirect/indirect-direct band gap transitions and CBM/VBM shifts, have been observed between organic and inorganic perovskites among different phases. Through atomic and electronic structure calculations, band gap narrowing/widening has been rationalized through crystal orbitals coupling transformations; direct-indirect mutual transitions were explained based on structural symmetry evolution; different VBM/CBM shifts behaviors between organic and inorganic perovskites were analyzed focusing on orientation and polarity of molecules/atoms outside the octahedrals. These results provide a comprehensive guidance for further experimental investigations on pressure engineering of perovskite materials.

No abstract

No abstract

Microplastic parts are usually fabricated by microinjection molding (mIM) which is an effective and low cost method. But the defects, such as short shot, often appear during fabricating plastic parts with high aspect ratio structures or complex shapes. a longitudinal ultrasonic-assisted microinjection molding (LUmIM) method effectively improve the molding quality. In the paper, the mechanism that the ultrasonic vibration impacts on the polymer melt is investigated. Considering from the point view of energy effect, mechanical energy transmission, and mechanical energy conversion, which are divided from the energy of ultrasonic vibration, are analyzed. The model of energy transmission and a new rheological equation including the parameters of ultrasonic vibration are established to describe the rheological behavior of polymer melt in microcavity. The simulation results show that the ultrasonic vibration improves the viscosity field and the velocity field in complex shaped microcavity, and leads to a better filling capability and uniformity of the polymer melt. This research achievement can be used to guide the process flow and parameter selection of LUmIM. POLYM. ENG. SCI., 57:797-805, 2017.