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BibTex format

@article{Sutton:2016:10.1103/PhysRevB.94.241112,
author = {Sutton, AP and Nazarov, R and Majevadia, JS and Patel, M and Wenman, MR and Balint, DS and Neugebauer, J},
doi = {10.1103/PhysRevB.94.241112},
journal = {Physical Review B},
title = {First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α-zirconium},
url = {http://dx.doi.org/10.1103/PhysRevB.94.241112},
volume = {94},
year = {2016}
}

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TY  - JOUR
AB  - 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 λtensor, 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.
AU  - Sutton,AP
AU  - Nazarov,R
AU  - Majevadia,JS
AU  - Patel,M
AU  - Wenman,MR
AU  - Balint,DS
AU  - Neugebauer,J
DO  - 10.1103/PhysRevB.94.241112
PY  - 2016///
SN  - 1550-235X
TI  - First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α-zirconium
T2  - Physical Review B
UR  - http://dx.doi.org/10.1103/PhysRevB.94.241112
UR  - http://hdl.handle.net/10044/1/43482
VL  - 94
ER  -

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Emeritus Professor Adrian Sutton FRS

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