Work

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

Year: 2021

Type: article

Abstract: 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.

Source: Materials

DOI: 10.3390/ma14185206

Authors: Dmitry Bocharov, Inga Pudza, Konstantin Klementiev, Matthias Krack, Alexei Kuzmin

Institutions: Institute of Solid State Physics, UL, University of Latvia, Lund University, MAX IV Laboratory, Paul Scherrer Institute

Language: English

Topic: ZnO doping and properties

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,160