Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 509, Issue 37, Pages 9214-9217Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2011.06.115
Keywords
Al-H interaction; First principles calculations; Site preference; Interstitials atom
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Funding
- NSFC [11064004]
- Natural Science Foundation of Jiangxi Province [2010GZW0028]
- Scientific Research Foundation for the returned overseas Chinese scholars
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It is reported that H atoms prefer to stay at interstitial (defect) sites with larger space in most metals. However, H atom prefers to occupy tetrahedral interstitial sites (T-site) that provide smaller space than octahedral sites (O-site) in Al. This paper studied the H-Al interactions from first principles calculations. Through analysis of the H-induced electronic states and the local atomic relaxations, we show that H-Al bonding interaction is stronger for T-site H, which is in favor of the solution energy. On the other hand, larger local atomic distortion is observed around the T-site H, which increases the total energy. (C) 2011 Elsevier B. V. All rights reserved.
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