First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium
Joint Authors
Sheng, Liusi
Zheng, Jian
Peng, Shuming
Zhou, Xiaosong
Zhang, Huijun
Liang, Jianhua
Source
Advances in Condensed Matter Physics
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-05-05
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
First-principles calculations within density functional theory have been performed to investigate the behaviors of helium in α-zirconium.
The most favorable interstitial site for He in α-Zr is not an ordinary tetrahedral or octahedral site, but a basal octahedral site with a formation energy as low as 2.40 eV.
The formation energy reduces to 1.25 eV in the presence of preexisting vacancies.
The analysis on the density of states and the charge density has been carried out.
In addition, the influences of He and small He-V complexes on the elastic properties have been studied.
The He-V complexes have been found to greatly affect the elastic properties compared with He alone.
American Psychological Association (APA)
Zheng, Jian& Zhang, Huijun& Zhou, Xiaosong& Liang, Jianhua& Sheng, Liusi& Peng, Shuming. 2014. First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium. Advances in Condensed Matter Physics،Vol. 2014, no. 2014, pp.1-8.
https://search.emarefa.net/detail/BIM-509011
Modern Language Association (MLA)
Zheng, Jian…[et al.]. First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium. Advances in Condensed Matter Physics No. 2014 (2014), pp.1-8.
https://search.emarefa.net/detail/BIM-509011
American Medical Association (AMA)
Zheng, Jian& Zhang, Huijun& Zhou, Xiaosong& Liang, Jianhua& Sheng, Liusi& Peng, Shuming. First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium. Advances in Condensed Matter Physics. 2014. Vol. 2014, no. 2014, pp.1-8.
https://search.emarefa.net/detail/BIM-509011
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-509011