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  First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium

Nazarov, R., Majevadia, J. S., Patel, M., Wenman, M. R., Balint, D. S., Neugebauer, J., et al. (2016). First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium. Physical Review B, 94(24): 241112. doi:10.1103/PhysRevB.94.241112.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-B295-D Version Permalink: http://hdl.handle.net/21.11116/0000-0001-B296-C
Genre: Journal Article

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 Creators:
Nazarov, Roman1, Author              
Majevadia, J. S.2, Author              
Patel, Mitesh2, Author              
Wenman, Mark R.3, Author              
Balint, Daniel S.4, Author              
Neugebauer, Jörg5, Author              
Sutton, Adrian P.2, Author              
Affiliations:
1Lawrence Livermore National Laboratory, Livermore, California, USA, ou_persistent22              
2Department of Physics, Imperial College London, Exhibition Road, London, UK, persistent22              
3Department of Materials, Imperial College London, Exhibition Road, London, UK, persistent22              
4Department of Mechanical Engineering, Imperial College London, Exhibition Road, London, UK, persistent22              
5Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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 Abstract: The elastic dipole tensor is a fundamental quantity relating the elastic field and atomic structure of a point defect. We review three methods in the literature to calculate the dipole tensor and apply them to hydrogen in α-zirconium using density functional theory (DFT). The results are compared with the dipole tensor deduced from earlier experimental measurements of the λ tensor for hydrogen in α-zirconium. There are significant errors with all three methods. We show that calculation of the λ tensor, in combination with experimentally measured elastic constants and lattice parameters, yields dipole tensor components that differ from experimental values by only 10-20. There is evidence to suggest that current state-of-the-art DFT calculations underestimate bonding between hydrogen and α-zirconium. © 2016 American Physical Society.

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Language(s): eng - English
 Dates: 2016-12-21
 Publication Status: Published in print
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 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.94.241112
BibTex Citekey: Nazarov2016
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 94 (24) Sequence Number: 241112 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008