Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory

Details Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory

May 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009pepi..174..113c&link_type=abstract

Physics of the Earth and Planetary Interiors, Volume 174, Issue 1-4, p. 113-121.

Physics

4

Scientific paper

We determine the elastic constants and the Raman spectra of spinel under pressure using density functional perturbation theory. Like other spinels, MgAl2O4shows an increasing bulk modulus and a weakly varying shear modulus under pressure. The Raman spectrum is dominated by two mains peaks whose intensities decrease under pressure. The theoretical Raman spectra of disordered spinel shows a better agreement with measurements on natural samples than the ordered one. We also investigate the high-pressure stability of different structures and find the calcium titanate type to be the stable phase beyond 45 GPa.

Affiliated with

Also associated with

No associations

Rating

Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1110666