Study of high-temperature behaviour of zno by ab initio molecular dynamics simulations and x-ray absorption spectroscopy
(2021) In Materials 14(18).- Abstract
Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c 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... (More)
Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c 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.
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- author
- Bocharov, Dmitry ; Pudza, Inga ; Klementiev, Konstantin LU ; Krack, Matthias and Kuzmin, Alexei
- organization
- publishing date
- 2021-09
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Ab initio molecular dynamics, Extended X-ray absorption fine structure, Zinc oxide, ZnO
- in
- Materials
- volume
- 14
- issue
- 18
- article number
- 5206
- publisher
- MDPI AG
- external identifiers
-
- scopus:85114871503
- pmid:34576434
- ISSN
- 1996-1944
- DOI
- 10.3390/ma14185206
- language
- English
- LU publication?
- yes
- id
- a1bf2c71-95d5-4f29-b7b3-e0da30193eee
- date added to LUP
- 2021-10-11 10:46:07
- date last changed
- 2024-06-15 17:44:39
@article{a1bf2c71-95d5-4f29-b7b3-e0da30193eee,
abstract = {{<p>Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c 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.</p>}},
author = {{Bocharov, Dmitry and Pudza, Inga and Klementiev, Konstantin and Krack, Matthias and Kuzmin, Alexei}},
issn = {{1996-1944}},
keywords = {{Ab initio molecular dynamics; Extended X-ray absorption fine structure; Zinc oxide; ZnO}},
language = {{eng}},
number = {{18}},
publisher = {{MDPI AG}},
series = {{Materials}},
title = {{Study of high-temperature behaviour of zno by ab initio molecular dynamics simulations and x-ray absorption spectroscopy}},
url = {{http://dx.doi.org/10.3390/ma14185206}},
doi = {{10.3390/ma14185206}},
volume = {{14}},
year = {{2021}},
}