Title
First-Principles Investigation of Equilibrium K Isotope Fractionation Among K-Bearing Minerals
Document Type
Article
Publication Date
8-6-2019
Publication Title
Geochimica et Cosmochimica Acta
Volume
264
First page number:
30
Last page number:
42
Abstract
The 41K/39K reduced partition function ratios, 103lnβ, of 17 major K-bearing minerals have been calculated using the density functional theory (DFT) method. Their 103lnβ decrease in the order of alunite (KAl3(SO4)2(OH)6) ∼ K-hollandite I (KAlSi3O8)... (see full abstract in article).
Keywords
Equilibrium K isotope fractionation; Ab initio calculations; K-bearing minerals; Crystal structure; Vibrational frequency
Disciplines
Geochemistry
Language
English
Repository Citation
Li, Y.,
Wang, W.,
Wu, Z.,
Huang, S.
(2019).
First-Principles Investigation of Equilibrium K Isotope Fractionation Among K-Bearing Minerals.
Geochimica et Cosmochimica Acta, 264
30-42.
http://dx.doi.org/10.1016/j.gca.2019.07.038