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

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Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-0001-B295-D
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.