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

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