Ab initio theory of noble gas atoms in bcc transition metals

Jiang, Chao; Zhang, Yongfeng; Gao, Yipeng; Gan, Jian

doi:10.1039/C8CP01817K

Title: Ab initio theory of noble gas atoms in bcc transition metals

Journal Article · 05 June 2018 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/C8CP01817K · OSTI ID:1631715

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Idaho National Lab. (INL), Idaho Falls, ID (United States)

Systematicab initiocalculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe).

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Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1631715

Report Number(s):: INL/JOU--18-44577-Rev000

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 25 Vol. 20; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
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SUPERCONDUCTIVITY AND SUPERFLUIDITY
ab initio
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Title: Ab initio theory of noble gas atoms in bcc transition metals

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