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Vacancy-interface-helium interaction in Zr-Nb multi-layer system: A first-principles study

Vacancy-interface-helium interaction in Zr-Nb multi-layer system: A first-principles study
Vacancy-interface-helium interaction in Zr-Nb multi-layer system: A first-principles study

Driven by our previous experimental findings, we have performed ab-initio simulations to investigate the mechanical properties of and vacancy-interface-helium interaction at Zr-Nb (HCP-BCC) multi-layer composite at Burgers orientation ((0 0 0 2)//(1 1 0) - 〈2 -1 -1 0〉 // 〈1 -1 1〉). HCP-BCC interfaces have not been previously modelled using density functional theory. We present many aspects of this interfacial system such as elastic constants, charge densities and densities of states which, although being crucial in understanding the properties of the materials with interfaces at the atomistic level, are usually ignored by similar works. A thorough analysis of the mechanical properties of Zr-Nb multi-layers has been performed and compared with the behaviour of their constituents in bulk form. The results are promising for applicational purposes as the multi-layers retain most of the mechanical properties of the bulk forms except for the anisotropy index. Furthermore, we present electronic structure analysis which reveals formation of bonding between opposing Zr and Nb atoms and transfer of some net charge at the interface. These results, together with the energetics of the systems, are used to understand the interaction among vacancy, He and the interface which gives insight for foreseeing the behaviour of the system in the presence of He atoms.

Density functional theory, Mechanical properties, Multi-layer composite, Niobium, Zirconium
0022-3115
11-20
Sen, H. S.
bb372413-c42d-4a9b-8337-bc27ee739f58
Polcar, T.
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Sen, H. S.
bb372413-c42d-4a9b-8337-bc27ee739f58
Polcar, T.
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2

Sen, H. S. and Polcar, T. (2019) Vacancy-interface-helium interaction in Zr-Nb multi-layer system: A first-principles study. Journal of Nuclear Materials, 518, 11-20. (doi:10.1016/j.jnucmat.2019.02.030).

Record type: Article

Abstract

Driven by our previous experimental findings, we have performed ab-initio simulations to investigate the mechanical properties of and vacancy-interface-helium interaction at Zr-Nb (HCP-BCC) multi-layer composite at Burgers orientation ((0 0 0 2)//(1 1 0) - 〈2 -1 -1 0〉 // 〈1 -1 1〉). HCP-BCC interfaces have not been previously modelled using density functional theory. We present many aspects of this interfacial system such as elastic constants, charge densities and densities of states which, although being crucial in understanding the properties of the materials with interfaces at the atomistic level, are usually ignored by similar works. A thorough analysis of the mechanical properties of Zr-Nb multi-layers has been performed and compared with the behaviour of their constituents in bulk form. The results are promising for applicational purposes as the multi-layers retain most of the mechanical properties of the bulk forms except for the anisotropy index. Furthermore, we present electronic structure analysis which reveals formation of bonding between opposing Zr and Nb atoms and transfer of some net charge at the interface. These results, together with the energetics of the systems, are used to understand the interaction among vacancy, He and the interface which gives insight for foreseeing the behaviour of the system in the presence of He atoms.

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More information

Published date: May 2019
Additional Information: Funding Information: This study was supported by the project GACR 17-17921S. This work was supported by The Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project IT4Innovations National Supercomputing Center LM2015070. We thank Dr. Paolo Nicolini for his technical support. Funding Information: This study was supported by the project GACR 17-17921S . This work was supported by The Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project IT4Innovations National Supercomputing Center LM2015070. We thank Dr. Paolo Nicolini for his technical support. Publisher Copyright: © 2019 Elsevier B.V. Copyright: Copyright 2019 Elsevier B.V., All rights reserved.
Keywords: Density functional theory, Mechanical properties, Multi-layer composite, Niobium, Zirconium

Identifiers

Local EPrints ID: 456240
URI: http://eprints.soton.ac.uk/id/eprint/456240
ISSN: 0022-3115
PURE UUID: d217aeb5-967d-48d1-9724-016d50d8468e
ORCID for T. Polcar: ORCID iD orcid.org/0000-0002-0863-6287

Catalogue record

Date deposited: 26 Apr 2022 20:32
Last modified: 06 Jun 2024 01:49

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Contributors

Author: H. S. Sen
Author: T. Polcar ORCID iD

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