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Ab intio simulations and experimental Raman Spectra of Mg2SiO4 forsterite to simulate Mars surface environmental conditions

Stangarone, Claudia and Böttger, Ute and Bersani, D. and Tribaudino, M. and Prencipe, Mauro (2016) Ab intio simulations and experimental Raman Spectra of Mg2SiO4 forsterite to simulate Mars surface environmental conditions. Journal of Raman Spectroscopy. Wiley. DOI: 10.1002/jrs.5127 ISSN 0377-0486

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Abstract

In this study we present the full Raman vibrational spectrum of forsterite (Mg2SiO4), computed from first principles, employing an hybrid HF/DFT Hamiltonian (WC1LYP) as implemented in the CRYSTAL14 code, at static equilibrium and at the temperatures of 0K, 300K and 1000K. The simulations are compared to the available literature data, confirming the accuracy of the calculations, and to experimental Raman spectra taken at room temperature on a natural sample of forsterite (Mg1.76 Fe0.22 SiO4), in order to test the effect of compositions on the reliability of a comparison between a computed spectrum for the endmember and the experimental spectrum on a real sample having a slightly different composition. The comparison with the experimental data at room temperature shows a very good agreement (an average discrepancy of 7 cm-1) and it allows a reliable symmetry assignment of Raman signals to specific vibrational modes. Spectra are also simulated by changing the mass of the nuclei for each of the six symmetry-independent species within the unit in order to quantify the contributions of each elements to the overall vibration. The aim is to relate the major experimental peaks, not only to specific structural features but also to link them to the Raman shifts observed due to both temperature and composition variation. Moreover, in order to foresee the possible response of Raman spectra to the different environmental conditions occurring on planetary surfaces, i.e. Mars, we calculate full Raman spectra at 0K, 300K and 1000K including zero point vibrational effects, within the limit of the quasi-harmonic approximation. These results may be useful to widen a Raman database and provide new clues to improve the interpretation of data acquisitions during the 2020 ExoMars mission, which will carry on board a Raman Laser Spectrometer (RLS).

Item URL in elib:https://elib.dlr.de/105059/
Document Type:Article
Title:Ab intio simulations and experimental Raman Spectra of Mg2SiO4 forsterite to simulate Mars surface environmental conditions
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Stangarone, Claudiauniversity of parmaUNSPECIFIED
Böttger, Uteinstitut für optische sensorsysteme, dlr, berlinUNSPECIFIED
Bersani, D.Physics and Earth Science Department, University of Parma, Parma, ItalyUNSPECIFIED
Tribaudino, M.Physics and Earth Science Department, University of Parma, Parma, ItalyUNSPECIFIED
Prencipe, Maurouniversity of turinUNSPECIFIED
Date:2016
Journal or Publication Title:Journal of Raman Spectroscopy
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
DOI :10.1002/jrs.5127
Publisher:Wiley
ISSN:0377-0486
Status:Published
Keywords:forsterite, ab initio modelling, Raman spectroscopy, temperature, ExoMars
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Space Science and Exploration
DLR - Research area:Raumfahrt
DLR - Program:R EW - Erforschung des Weltraums
DLR - Research theme (Project):R - Vorhaben Exploration des Sonnensystems
Location: Berlin-Adlershof
Institutes and Institutions:Institute of Optical Sensor Systems > Terahertz and Laser Spectroscopy
Deposited By: Böttger, Dr.rer.nat. Ute
Deposited On:06 Feb 2017 10:22
Last Modified:08 Mar 2018 18:45

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