Rights statement: This is the author’s version of a work that was accepted for publication in Journal of Nuclear Materials. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Nuclear Materials, 522, 2021 DOI: 10.1016/j.jnucmat.2021.152982
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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Fundamental properties of octalithium plumbate ceramic breeder material
AU - Davies, A.W.
AU - Murphy, S.T.
N1 - This is the author’s version of a work that was accepted for publication in Journal of Nuclear Materials. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Nuclear Materials, 522, 2021 DOI: 10.1016/j.jnucmat.2021.152982
PY - 2021/8/15
Y1 - 2021/8/15
N2 - Octalithium plumbate (Li8PbO6) is a candidate for use as a breeder material in future D-T tokamak fusion reactor designs. Key to the development of a breeder blanket is the characterisation of candidate materials. Therefore, density functional theory (DFT) simulations are used to examine the fundamental elastic, electronic and thermal properties of Li8PbO6. A comparison is made between two different DFT simulation packages to demonstrate the validity of the results given in this article and as compensation for a lack of experimental data to compare to in the literature. Finally, formation energies are calculated for lithium vacancy defects as well as tritium accommodated as substitutional defects on the lithium site, as these are expected to be some of the most common types of defect in the breeder blanket during reactor operation.
AB - Octalithium plumbate (Li8PbO6) is a candidate for use as a breeder material in future D-T tokamak fusion reactor designs. Key to the development of a breeder blanket is the characterisation of candidate materials. Therefore, density functional theory (DFT) simulations are used to examine the fundamental elastic, electronic and thermal properties of Li8PbO6. A comparison is made between two different DFT simulation packages to demonstrate the validity of the results given in this article and as compensation for a lack of experimental data to compare to in the literature. Finally, formation energies are calculated for lithium vacancy defects as well as tritium accommodated as substitutional defects on the lithium site, as these are expected to be some of the most common types of defect in the breeder blanket during reactor operation.
KW - DFT
KW - Fusion
KW - Li8PbO6
KW - Tritium
KW - Breeder reactors
KW - Breeding blankets
KW - Defects
KW - Fusion reactions
KW - Fusion reactors
KW - Lead compounds
KW - Lithium
KW - Breeder blankets
KW - Breeder materials
KW - Candidate materials
KW - Ceramic breeder materials
KW - Density functional theory simulations
KW - Density-functional-theory
KW - Fundamental properties
KW - Fusion reactor designs
KW - Li$++$
KW - Tokamak fusion reactors
KW - Density functional theory
U2 - 10.1016/j.jnucmat.2021.152982
DO - 10.1016/j.jnucmat.2021.152982
M3 - Journal article
VL - 552
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
SN - 0022-3115
M1 - 152982
ER -