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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

physical review. b./physical review. b

First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>α</mml:mi></mml:math>-zirconium

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