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Analytic bond-order potential for atomistic simulations of zinc oxide

Erhart, Paul ; Juslin, Niklas ; Goy, Oliver ; Nordlund, Kai ; Müller, Ralf ; Albe, Karsten (2006)
Analytic bond-order potential for atomistic simulations of zinc oxide.
In: Journal of Physics: Condensed Matter, 18 (29)
doi: 10.1088/0953-8984/18/29/003
Article, Bibliographie

Abstract

An interatomic potential for zinc oxide and its elemental constituents is derived based on an analytical bond-order formalism. The model potential provides a good description of the bulk properties of various solid structures of zinc oxide including cohesive energies, lattice parameters, and elastic constants. For the pure elements zinc and oxygen the energetics and structural parameters of a variety of bulk phases and in the case of oxygen also molecular structures are reproduced. The dependence of thermal and point defect properties on the cutoff parameters is discussed. As exemplary applications the irradiation of bulk zinc oxide and the elastic response of individual nanorods are studied.

Item Type: Article
Erschienen: 2006
Creators: Erhart, Paul ; Juslin, Niklas ; Goy, Oliver ; Nordlund, Kai ; Müller, Ralf ; Albe, Karsten
Type of entry: Bibliographie
Title: Analytic bond-order potential for atomistic simulations of zinc oxide
Language: English
Date: July 2006
Journal or Publication Title: Journal of Physics: Condensed Matter
Volume of the journal: 18
Issue Number: 29
DOI: 10.1088/0953-8984/18/29/003
URL / URN: https://iopscience.iop.org/article/10.1088/0953-8984/18/29/0...
Abstract:

An interatomic potential for zinc oxide and its elemental constituents is derived based on an analytical bond-order formalism. The model potential provides a good description of the bulk properties of various solid structures of zinc oxide including cohesive energies, lattice parameters, and elastic constants. For the pure elements zinc and oxygen the energetics and structural parameters of a variety of bulk phases and in the case of oxygen also molecular structures are reproduced. The dependence of thermal and point defect properties on the cutoff parameters is discussed. As exemplary applications the irradiation of bulk zinc oxide and the elastic response of individual nanorods are studied.

Additional Information:

SFB 595 Cooperation C2, C3

Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
13 Department of Civil and Environmental Engineering Sciences
13 Department of Civil and Environmental Engineering Sciences > Mechanics
13 Department of Civil and Environmental Engineering Sciences > Mechanics > Continuum Mechanics
DFG-Collaborative Research Centres (incl. Transregio)
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C3: Microscopic investigations into defect agglomeration and its effect on the mobility of domain walls
Date Deposited: 03 May 2022 09:45
Last Modified: 04 May 2022 14:33
PPN:
Funders: This project was funded by the Sonderforschungsbereich 595 ‘Fatigue in functional materials’ of the Deutsche Forschungsgemeinschaft., We also acknowledge financial support through a bilateral travel programme funded by the German foreign exchange server (DAAD) and the Academy of Finland (project No 204461).
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