Ab-initiosimulations of low-Zfluids under pressure

Ab initio investigation of CaO-ZnO alloys under high pressure

Ca(x)Zn(1-x)O alloys are potential candidates to achieve wide band-gap, which might significantly promote the band gap engineering and heterojunction design. We performed a crystal structure search for CaO-ZnO system under pressure, using an ab initio evolutionary algorithm implemented in the USPEX code. Four stable ordered Ca(x)Zn(1-x)O structures are found in the pressure range of 8.7-60 GPa....

Ab initio study of the formation of transparent carbon under pressure

A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from graphite to diamond,M-Carbon, and bct-Carbon are simulated and the lowest activation barrier is found for the graphite-bct transition. Furthermore, bct-Carbon has higher shear strength than diamond due to its perpendicu...

Optimisation of sludge pretreatment by low frequency sonication under pressure.

This work aims at optimizing sludge pretreatment by non-isothermal sonication, varying frequency, US power (PUS) and intensity (IUS varied through probe size), as well as hydrostatic pressure and operation mode (continuous vs. sequential - or pulsed - process). Under non isothermal sonication sludge solubilization results from both ultrasound disintegration and thermal hydrolysis which are conv...

Electronic and elastic properties of yttrium gallium garnet under pressure from ab initio studies

Ab initio simulation of pressure-induced low-energy excitations in amorphous silicon

Extensive experimental and theoretical investigations have made considerable progress toward understanding the nature of vibrational dynamics of amorphous silicon (a-Si). However, the changes in the vibrational spectrum of a-Si with external perturbations need to be explored. An investigation of a-Si under pressure is, therefore, important to understand not only changes in the vibrational spect...