First-Principles Investigation of Equilibrium K Isotope Fractionation Among K-Bearing Minerals

Authors

Yonghui Li, University of Science and Technology of China
Wenzhong Wang, University of Science and Technology of China
Zhongqing Wu, University of Science and Technology of ChinaFollow
Shichun Huang, University of Nevada, Las VegasFollow

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