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Theoretical analysis of the effect of doping with Na(I), K(I), Mg(II), Ca(II) and Fe(II) on the electronic and mechanical properties of pyrophyllite

Published online by Cambridge University Press:  02 August 2023

Jian Zhao ,
Yi-Fei Wang Open the ORCID record for Yi-Fei Wang [Opens in a new window] ,
Zhao-Long Luan ,
Yu Cao  and
Man-Chao He
Jian Zhao*
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing, China School of Mechanics and Civil Engineering, China University of Mining and Technology, Beijing, China
Yi-Fei Wang
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing, China School of Mechanics and Civil Engineering, China University of Mining and Technology, Beijing, China
Zhao-Long Luan
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing, China School of Mechanics and Civil Engineering, China University of Mining and Technology, Beijing, China
Yu Cao
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing, China School of Mechanics and Civil Engineering, China University of Mining and Technology, Beijing, China
Man-Chao He
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing, China
*
Corresponding author: Jian Zhao; Email: zhaojian@cumtb.edu.cn
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Abstract

Pyrophyllite is an important layered phyllosilicate material that is used in many fields due to its beneficial physicochemical and mechanical properties. Due to the presence of multiple defects in pyrophyllite, an in-depth investigation was conducted using density functional theory to explore the effects of Na(I), K(I), Mg(II), Ca(II) and Fe(II) doping on the atomic structure, electronic properties and mechanical characteristics of pyrophyllite. The results demonstrated that, among the studied defects, K(I) doping had the most pronounced effects on the lattice constants and bonding lengths of pyrophyllite, while the least significant effects were observed in the case of Fe(II) doping. Moreover, the partial and total densities of states and band structures of the five kinds of doped pyrophyllite also changed significantly due to the redistribution of electrons. Finally, the elastic constants of the doped pyrophyllite were lower than that of the undoped pyrophyllite. Doping with Na(I), K(I), Mg(II), Ca(II) and Fe(II) reduced the deformation resistance, stiffness and elastic wave velocity but increased the degree of anisotropy in pyrophyllite. The observed effects on the mechanical properties of pyrophyllite followed the order: Mg(II) > Fe(II) > Ca(II) >K(I) > Na(I).

Keywords

Atomic structuredopingelectronic propertyfirst-principles calculationsmechanical propertypyrophyllite
Type
Article
Information
Clay Minerals , Volume 58 , Issue 2 , June 2023 , pp. 113 - 120
Copyright
Copyright © The Author(s), 2023. Published by Cambridge University Press on behalf of The Mineralogical Society of the United Kingdom and Ireland

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Footnotes

Associate Editor: Chun Hui Zhou

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