Properties and stability relations of Ca-Mg silicates: quasiharmonic lattice dynamics simulation on the basis of Raman spectra

L. S. Dubrovinskii, V. Swamy, F. Tutti

Research output: Contribution to journalArticleResearchpeer-review

Abstract

A new interatomic potential is developed for the system CaO-MgO-SiO2. Using this potential, the crystal structures, elastic, thermoelastic properties, and lattice vibrational spectra were evaluated for a number of Ca-Mg silicates. The vibrational spectra for natural diopside and synthetic orthoenstatite are compared with unpolarized and polarized Raman spectra measured at different temperatures. The calculated data are in good agreement with experimental results for these two pyroxenes. The calculated physical and thermodynamic properties of orthoenstatite, diopside, wollastonite polymorphs, larnite (β-Ca2SiO4), titanite-structured calcium silicate (CaSi2O5), and CaSiO3-perovskite are in excellent agreement with the available experimental data. The larnite + titanite-structured calciumsilicate → CaSiO3-perovskite phase boundary obtained on the basis of the calculated thermodynamic properties closely reproduces experimental data.

Original languageEnglish
Pages (from-to)550-561
Number of pages12
JournalPetrology
Volume4
Issue number6
Publication statusPublished - Nov 1996
Externally publishedYes

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