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Calculations and Experimental Studies of TAGzT under High Pressure

Published online by Cambridge University Press:  28 March 2016

I.G. Batyrev  and
R.C. Sausa
I.G. Batyrev*
Affiliation:
US Army Research Laboratory, Aberdeen Proving Ground, MD 21005
R.C. Sausa
Affiliation:
US Army Research Laboratory, Aberdeen Proving Ground, MD 21005
*
*(Email: iskander.g.batyrev.civ@mail.mil)
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Abstract

We studied TAGzT theoretically using density functional perturbation theory within the plane-wave-pseudo-potential formalism and experimentally by Raman and IR spectroscopy at ambient and high pressure. The modeled spectra predict reasonably well the experimental spectra at ambient pressure and the Raman vibrational modes at pressures up to 25 GPa. We report the effects of pressure on volume, Raman and IR vibrational modes, and charge distribution of TAGzT.

Keywords

Raman spectroscopyx-ray diffraction (XRD)infrared (IR) spectroscopy
Type
Articles
Information
MRS Advances , Volume 1 , Issue 17: Mechanical Behaviour and Failure of Materials , 2016 , pp. 1227 - 1232
Copyright
Copyright © Materials Research Society 2016 

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References

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