A molecular dynamics simulation study of MgSiO3 has been performed using a large sample containing 4096 unit cells. Thermodynamic properties have been extracted using a semiclassical approximation to the correct quantum mechanical treatment, using the calculated density of states and the quantum har
Thermodynamic properties of MgSiO3ilmenite from vibrational spectra
β Scribed by Anne M. Hofmeister; Eiji Ito
- Publisher
- Springer-Verlag
- Year
- 1992
- Tongue
- English
- Weight
- 997 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0342-1791
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β¦ Synopsis
Unpolarized infrared (IR) reflectance spectra for MgSiO3 ilmenite taken from a single-crystal and from a densly packed polycrystalline sample possessed all eight peaks mandated by symmetry between 337 and 850 cm-5. Polarizations were inferred from intensity differences between the two samples. IR peak positions differ by up to 250 cm-~ from recent calculations, but on average are within 11%. Heat capacity Cp calculated from these data by using a Kieffer-type model are within the experimental uncertainty of calorimetric measurements from 170 to 700 K. Outside this range, calculated Cp is probably accurate within a few percent, based on recent results for garnets. Calculated entropy is only slightly less accurate, giving S o (298.15 K) as 54.1 +_ 0.5 J/ mol-K, which is 10% lower than recent estimates based on phase equilibria. The slope of the phase boundary between ilmenite and perovskite is used to predict S o (298.15 K) of perovskite as 58.7 + 1.4 J/tool-K, which is 10% lower than previous values.
π SIMILAR VOLUMES
The XRD patterns and the IR and Raman spectra of fine powders of the corundum-type sesquioxides \(\alpha-\mathrm{Fe}_{2} \mathrm{O}_{3}\) and \(\alpha-\mathrm{Cr}_{2} \mathrm{O}_{3}\), of the ilmenite-type mixed oxides \(\mathrm{NiTiO}_{3}\) and \(\mathrm{CoTiO}_{3}\), and of the mixed oxide \(\alph