7 research outputs found
Mechanism of Ethanol Conversion on a 5% CuO/ZrO2 Catalyst According to In Situ IR-Spectroscopic Data
Phase stability and elasticity of Sc 2O 3 at high pressure
An investigation into the high-pressure behavior of Sc2O3 was
conducted using first-principle calculations based on density functional theory within the
generalized gradient approximation. Nine candidate phases were considered and simulated,
C-, B-, A-RES, Rh2O3(II), Gd2S3,
U2S3, Al2Er3, corundum and PPv respectively.
Our results demonstrate phase transitions of Sc2O3 from C- to B-RES
phase at 15Â GPa, then to Gd2S3 phase at 18Â GPa. Elastic constants of
Sc2O3 present softening from about 270Â GPa to 337Â GPa, associated
with a semiconductor-to-metal crossover. The Gd2S3-type
Sc2O3 is both mechanically and dynamical stable at least up to
302Â GPa supported by the mechanically stable criteria and the phonon spectrum