First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α-zirconium
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Accepted version
Accepted version
Author(s)
Type
Journal Article
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.
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.
Date Issued
2016-12-21
Date Acceptance
2016-11-28
Citation
Physical Review B, 2016, 94
ISSN
1550-235X
Publisher
American Physical Society
Journal / Book Title
Physical Review B
Volume
94
Copyright Statement
© 2016 American Physical Society
Sponsor
Engineering and Physical Sciences Research Council
Grant Number
EP/L015579/1
Subjects
Fluids & Plasmas
02 Physical Sciences
03 Chemical Sciences
Publication Status
Published
Article Number
241112