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

Systematic ab initio calculations 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).
Authors:
 [1] ;  [1] ;  [1] ;  [2]
  1. Fuels Modeling and Simulation, Idaho National Laboratory, Idaho Falls, USA
  2. Advanced Characterization Department, Idaho National Laboratory, Idaho Falls, USA
Publication Date:
Grant/Contract Number:
FWP #C000-14-003
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 25; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1454638

Jiang, Chao, Zhang, Yongfeng, Gao, Yipeng, and Gan, Jian. Ab initio theory of noble gas atoms in bcc transition metals. United Kingdom: N. p., Web. doi:10.1039/C8CP01817K.
Jiang, Chao, Zhang, Yongfeng, Gao, Yipeng, & Gan, Jian. Ab initio theory of noble gas atoms in bcc transition metals. United Kingdom. doi:10.1039/C8CP01817K.
Jiang, Chao, Zhang, Yongfeng, Gao, Yipeng, and Gan, Jian. 2018. "Ab initio theory of noble gas atoms in bcc transition metals". United Kingdom. doi:10.1039/C8CP01817K.
@article{osti_1454638,
title = {Ab initio theory of noble gas atoms in bcc transition metals},
author = {Jiang, Chao and Zhang, Yongfeng and Gao, Yipeng and Gan, Jian},
abstractNote = {Systematic ab initio calculations 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).},
doi = {10.1039/C8CP01817K},
journal = {Physical Chemistry Chemical Physics},
number = 25,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

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