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First-principles studies of hydrogen behavior interacting with oxygen-enriched nanostructured particles in the ODS steels
W. W. Xing; X. Q. Chen; P. T. Liu; X. Wang; P. C. Zhang; D. Z. Li; Y. Y. Li
2014
Source PublicationInternational Journal of Hydrogen Energy
ISSN0360-3199
Volume39Issue:32Pages:18506-18519
AbstractThrough first-principles calculations, we systematically investigated the hydrogen interactions with the oxygen-vacancy (O:V) pairs complex in bcc Fe matrix (mimic oxygenenriched nanodusters (NCs) of ODS steels) in comparison with the vacancy-alone defects. The results uncovered that the presence of the (O:V) pairs in oxygen-enriched NCs play a crucial role in prohibiting the growth and swelling of the hydrogen cluster but strongly trap a few hydrogen atoms around each cluster of vacancies. As accompanied with a high density of dispersed NCs in ODS steels, this fact significantly elevates the tolerance of the critical hydrogen concentration of ODS steels as compared with traditional steels. The underlying mechanism to pin the growth of hydrogen cluster has been elucidated to be strongly correlated with the viable charges transfer from the nearby Fe atoms around vacancies. This is the key to determine the trapped concentration and the distribution of hydrogen atoms in ODS steels. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
description.department[xing, weiwei ; chen, xing-qiu ; liu, peitao ; li, dianzhong ; li, yiyi] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; chen, xq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; xingqiu.chen@imr.ac.cn
KeywordOds Steels Nanocluster Oxygen-vacancy Hydrogen Cluster First-principles Calculation Dispersion-strengthened Steels Enhanced Localized Plasticity Brillouin-zone Integrations Initio Molecular-dynamics Total-energy Calculations Augmented-wave Method Oxide Particles Ferritic Alloys Electronic-structure Delayed-fracture
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/73450
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
W. W. Xing,X. Q. Chen,P. T. Liu,et al. First-principles studies of hydrogen behavior interacting with oxygen-enriched nanostructured particles in the ODS steels[J]. International Journal of Hydrogen Energy,2014,39(32):18506-18519.
APA W. W. Xing.,X. Q. Chen.,P. T. Liu.,X. Wang.,P. C. Zhang.,...&Y. Y. Li.(2014).First-principles studies of hydrogen behavior interacting with oxygen-enriched nanostructured particles in the ODS steels.International Journal of Hydrogen Energy,39(32),18506-18519.
MLA W. W. Xing,et al."First-principles studies of hydrogen behavior interacting with oxygen-enriched nanostructured particles in the ODS steels".International Journal of Hydrogen Energy 39.32(2014):18506-18519.
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