Title

Structure and Vibration Spectra of Strontium and Magnesium Oxalates at High Pressure

Document Type

Article

Publication Date

3-9-2021

Publication Title

High Pressure Research

Volume

41

Issue

1

First page number:

52

Last page number:

64

Abstract

We report theoretical and experimental investigations on the structures of strontium and magnesium oxalates, and corresponding Raman spectra at high pressure. These systems have shown progress in the generation of CO2 and in the synthesis of energetic doped polymeric carbon monoxide after X-ray irradiation and simultaneous application of high pressure. Density functional perturbation theory (DFT) was used to calculate the zone center optical phonons in monoclinic and triclinic strontium oxalate, and the ambient triclinic phase of magnesium oxalate. Vibration modes were also determined in terms of atomic displacements for both compounds. The simulations were compared to experimental Raman spectra in an effort to elucidate the details of the phase transition between monoclinic and triclinic phases. Additional phonon dispersion calculations of the compounds were performed to gain better insight into the dynamic phase stability in strontium and magnesium oxalates under high pressure.

Keywords

X-ray diffraction; Energetic materials; Vibrational spectroscopy

Disciplines

Astrophysics and Astronomy | Physical Sciences and Mathematics | Physics

Language

English

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