Research output: Contribution to journal › Article › peer-review
Factors of 18O/16O fractionation in corundum estimated from the calculation of isotopic shifts on vibration frequencies. / Krylov, D. P.; Glebovitskii, V. A.; Akimova, E. Yu.
In: Geochemistry International, Vol. 55, No. 6, 01.06.2017, p. 589-594.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Factors of 18O/16O fractionation in corundum estimated from the calculation of isotopic shifts on vibration frequencies
AU - Krylov, D. P.
AU - Glebovitskii, V. A.
AU - Akimova, E. Yu
PY - 2017/6/1
Y1 - 2017/6/1
N2 - The β-factors of corundum were estimated on the basis of DFT calculations of vibrational frequency changes due to 16O–18O isotope substitution in a harmonic approximation using an all-electron Gaussian-type basis set and the B3LYP hybrid functional (the CRYSTAL program). Calculations were performed accounting for eight phonon wave vectors within the first Brillouin zone. The results are approximated by the relation 1000ln βcrn = 9.19874x–0.12326x2 + 0.00213x3 (x = 106/T(K)2, 400 < T(K) < 1300), which can be used in isotope geochemical studies in combination with the known temperature effects on the β-factors of other phases.
AB - The β-factors of corundum were estimated on the basis of DFT calculations of vibrational frequency changes due to 16O–18O isotope substitution in a harmonic approximation using an all-electron Gaussian-type basis set and the B3LYP hybrid functional (the CRYSTAL program). Calculations were performed accounting for eight phonon wave vectors within the first Brillouin zone. The results are approximated by the relation 1000ln βcrn = 9.19874x–0.12326x2 + 0.00213x3 (x = 106/T(K)2, 400 < T(K) < 1300), which can be used in isotope geochemical studies in combination with the known temperature effects on the β-factors of other phases.
KW - corundum
KW - fractionation factors
KW - isotope geothermometry
UR - http://www.scopus.com/inward/record.url?scp=85020820815&partnerID=8YFLogxK
U2 - 10.1134/S0016702917060064
DO - 10.1134/S0016702917060064
M3 - Article
AN - SCOPUS:85020820815
VL - 55
SP - 589
EP - 594
JO - Geochemistry International
JF - Geochemistry International
SN - 0016-7029
IS - 6
ER -
ID: 51217660