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Analytic bond-order potential for atomistic simulations of zinc oxide

Erhart, Paul and Juslin, Niklas and Goy, Oliver and Nordlund, Kai and Müller, Ralf and Albe, Karsten :
Analytic bond-order potential for atomistic simulations of zinc oxide.
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/18/29/003]
In: Journal of Physics: Condensed Matter, 18 (29) pp. 6585-6605. ISSN 0953-8984
[Article] , (2006)
Note:

SFB 595 Cooperation C2, C3

Official URL: http://dx.doi.org/10.1088/0953-8984/18/29/003

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 and Juslin, Niklas and Goy, Oliver and Nordlund, Kai and Müller, Ralf and Albe, Karsten
Title: Analytic bond-order potential for atomistic simulations of zinc oxide
Language: English
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.

Journal or Publication Title: Journal of Physics: Condensed Matter
Volume: 18
Number: 29
Publisher: IOP Publishing
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
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
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 16 Aug 2011 13:21
Official URL: http://dx.doi.org/10.1088/0953-8984/18/29/003
Additional Information:

SFB 595 Cooperation C2, C3

Identification Number: doi:10.1088/0953-8984/18/29/003
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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