Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the <i>c</i> axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab in...

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Main Authors: Dmitry Bocharov, Inga Pudza, Konstantin Klementiev, Matthias Krack, Alexei Kuzmin
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Series:Materials
Subjects:
ZnO
zinc oxide
ab initio molecular dynamics
extended X-ray absorption fine structure
Online Access:https://www.mdpi.com/1996-1944/14/18/5206
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spelling doaj-ec3de988aed140598cad238e6e517c032021-09-26T00:36:16ZengMDPI AGMaterials1996-19442021-09-01145206520610.3390/ma14185206Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption SpectroscopyDmitry Bocharov0Inga Pudza1Konstantin Klementiev2Matthias Krack3Alexei Kuzmin4Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, LV-1063 Riga, LatviaInstitute of Solid State Physics, University of Latvia, Kengaraga Street 8, LV-1063 Riga, LatviaMAX IV Laboratory, Lund University, P.O. Box 118, SE-221 00 Lund, SwedenLaboratory for Materials Simulations, Paul Scherrer Institut (PSI), CH-5232 Villigen, SwitzerlandInstitute of Solid State Physics, University of Latvia, Kengaraga Street 8, LV-1063 Riga, LatviaWurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the <i>c</i> axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dynamics (AIMD) was employed to simulate a bulk w-ZnO phase in the NpT ensemble in the high-temperature range from 300 K to 1200 K. The results of the simulations were validated by comparison with the experimental Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra and known diffraction data. AIMD NpT simulations reproduced well the thermal expansion of the lattice, and the pronounced anharmonicity of Zn–O bonding was observed above 600 K. The values of mean-square relative displacements and mean-square displacements for Zn–O and Zn–Zn atom pairs were obtained as a function of interatomic distance and temperature. They were used to calculate the characteristic Einstein temperatures. The temperature dependences of the O–Zn–O and Zn–O–Zn bond angle distributions were also determined.https://www.mdpi.com/1996-1944/14/18/5206ZnOzinc oxideab initio molecular dynamicsextended X-ray absorption fine structure
collection DOAJ
language English
format Article
sources DOAJ
author Dmitry Bocharov
Inga Pudza
Konstantin Klementiev
Matthias Krack
Alexei Kuzmin
spellingShingle Dmitry Bocharov
Inga Pudza
Konstantin Klementiev
Matthias Krack
Alexei Kuzmin
Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
Materials
ZnO
zinc oxide
ab initio molecular dynamics
extended X-ray absorption fine structure
author_facet Dmitry Bocharov
Inga Pudza
Konstantin Klementiev
Matthias Krack
Alexei Kuzmin
author_sort Dmitry Bocharov
title Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
title_short Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
title_full Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
title_fullStr Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
title_full_unstemmed Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
title_sort study of high-temperature behaviour of zno by ab initio molecular dynamics simulations and x-ray absorption spectroscopy
publisher MDPI AG
series Materials
issn 1996-1944
publishDate 2021-09-01
description Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the <i>c</i> axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dynamics (AIMD) was employed to simulate a bulk w-ZnO phase in the NpT ensemble in the high-temperature range from 300 K to 1200 K. The results of the simulations were validated by comparison with the experimental Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra and known diffraction data. AIMD NpT simulations reproduced well the thermal expansion of the lattice, and the pronounced anharmonicity of Zn–O bonding was observed above 600 K. The values of mean-square relative displacements and mean-square displacements for Zn–O and Zn–Zn atom pairs were obtained as a function of interatomic distance and temperature. They were used to calculate the characteristic Einstein temperatures. The temperature dependences of the O–Zn–O and Zn–O–Zn bond angle distributions were also determined.
topic ZnO
zinc oxide
ab initio molecular dynamics
extended X-ray absorption fine structure
url https://www.mdpi.com/1996-1944/14/18/5206
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