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:	Jian Zheng, Huijun Zhang, Xiaosong Zhou, Jianhua Liang, Liusi Sheng, Shuming Peng
Format:	Article
Language:	English
Published:	Hindawi Limited 2014-01-01
Series:	Advances in Condensed Matter Physics
Online Access:	http://dx.doi.org/10.1155/2014/929750

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spelling	doaj-714569e4a5844aa7be79b2e5bb210b4f2020-11-25T01:06:02ZengHindawi LimitedAdvances 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
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Jian Zheng Huijun Zhang Xiaosong Zhou Jianhua Liang Liusi Sheng Shuming Peng
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
author_facet	Jian Zheng Huijun Zhang Xiaosong Zhou Jianhua Liang Liusi Sheng Shuming Peng
author_sort	Jian Zheng
title	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_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_sort	first-principles study of the structural stability and electronic and elastic properties of helium in α-zirconium
publisher	Hindawi Limited
series	Advances in Condensed Matter Physics
issn	1687-8108 1687-8124
publishDate	2014-01-01
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.
url	http://dx.doi.org/10.1155/2014/929750
work_keys_str_mv	AT jianzheng firstprinciplesstudyofthestructuralstabilityandelectronicandelasticpropertiesofheliuminazirconium AT huijunzhang firstprinciplesstudyofthestructuralstabilityandelectronicandelasticpropertiesofheliuminazirconium AT xiaosongzhou firstprinciplesstudyofthestructuralstabilityandelectronicandelasticpropertiesofheliuminazirconium AT jianhualiang firstprinciplesstudyofthestructuralstabilityandelectronicandelasticpropertiesofheliuminazirconium AT liusisheng firstprinciplesstudyofthestructuralstabilityandelectronicandelasticpropertiesofheliuminazirconium AT shumingpeng firstprinciplesstudyofthestructuralstabilityandelectronicandelasticpropertiesofheliuminazirconium
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First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium

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