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 -