First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium
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...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2014-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2014/929750 |
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| author | Jian Zheng Huijun Zhang Xiaosong Zhou Jianhua Liang Liusi Sheng Shuming Peng |
| author_facet | Jian Zheng Huijun Zhang Xiaosong Zhou Jianhua Liang Liusi Sheng Shuming Peng |
| author_sort | Jian Zheng |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-714569e4a5844aa7be79b2e5bb210b4f |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-714569e4a5844aa7be79b2e5bb210b4f2025-02-03T06:11:29ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242014-01-01201410.1155/2014/929750929750First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-ZirconiumJian Zheng0Huijun Zhang1Xiaosong Zhou2Jianhua Liang3Liusi Sheng4Shuming Peng5School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230026, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaSchool of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230026, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaFirst-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.http://dx.doi.org/10.1155/2014/929750 |
| spellingShingle | Jian Zheng Huijun Zhang Xiaosong Zhou Jianhua Liang Liusi Sheng Shuming Peng First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium Advances in Condensed Matter Physics |
| title | First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium |
| title_full | First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium |
| title_fullStr | First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium |
| title_full_unstemmed | First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium |
| title_short | First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium |
| title_sort | first principles study of the structural stability and electronic and elastic properties of helium in α zirconium |
| url | http://dx.doi.org/10.1155/2014/929750 |
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