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

Abstract

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:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1454638
Grant/Contract Number:
FWP #C000-14-003
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Volume: 20; Journal Issue: 25; Related Information: CHORUS Timestamp: 2018-06-27 06:14:13; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Jiang, Chao, Zhang, Yongfeng, Gao, Yipeng, and Gan, Jian. Ab initio theory of noble gas atoms in bcc transition metals. United Kingdom: N. p., 2018. 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. Mon . "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 = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on June 5, 2019
Publisher's Accepted Manuscript

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