Stable structure of hydrogen atoms trapped in tungsten divacancy
Stable structures of hydrogen atoms trapped in a divacancy in tungsten and their binding energies are presented on the basis of first-principle calculations. The hydrogen atoms are favorable sitting in the vicinity of octahedral interstitial sites (O-sites) next to the divacancy. Besides, hydrogen a...
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| Veröffentlicht in: | Journal of nuclear materials 2019-12, Vol.527, p.151825, Article 151825 |
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| container_title | Journal of nuclear materials |
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| creator | Ohsawa, Kazuhito Toyama, Takeshi Hatano, Yuji Yamaguchi, Masatake Watanabe, Hideo |
| description | Stable structures of hydrogen atoms trapped in a divacancy in tungsten and their binding energies are presented on the basis of first-principle calculations. The hydrogen atoms are favorable sitting in the vicinity of octahedral interstitial sites (O-sites) next to the divacancy. Besides, hydrogen atoms preferentially occupy O-sites located in the center of the divacancy. As hydrogen atoms increases, O-sites located in the periphery of the divacancy are also occupied by the hydrogen atoms. The divacancy in tungsten is energetically unstable, compared with two isolated monovacancies. However, the divacancy is extremely stabilized by the hydrogen atom trapping. The binding energy of the divacancy depends on the sort of the hydrogen isotope. |
| doi_str_mv | 10.1016/j.jnucmat.2019.151825 |
| format | Article |
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The hydrogen atoms are favorable sitting in the vicinity of octahedral interstitial sites (O-sites) next to the divacancy. Besides, hydrogen atoms preferentially occupy O-sites located in the center of the divacancy. As hydrogen atoms increases, O-sites located in the periphery of the divacancy are also occupied by the hydrogen atoms. The divacancy in tungsten is energetically unstable, compared with two isolated monovacancies. However, the divacancy is extremely stabilized by the hydrogen atom trapping. The binding energy of the divacancy depends on the sort of the hydrogen isotope.</description><identifier>ISSN: 0022-3115</identifier><identifier>EISSN: 1873-4820</identifier><identifier>DOI: 10.1016/j.jnucmat.2019.151825</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Binding energy ; Divacancies ; First principles ; Hydrogen ; Hydrogen atoms ; Hydrogen isotopes ; Tungsten</subject><ispartof>Journal of nuclear materials, 2019-12, Vol.527, p.151825, Article 151825</ispartof><rights>2019 Elsevier B.V.</rights><rights>Copyright Elsevier BV Dec 15, 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c337t-71ff19cf21d9a136c3ff3103a3ef165257df30b397cec354be156bb878b1fcd93</citedby><cites>FETCH-LOGICAL-c337t-71ff19cf21d9a136c3ff3103a3ef165257df30b397cec354be156bb878b1fcd93</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0022311519305793$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65534</link.rule.ids></links><search><creatorcontrib>Ohsawa, Kazuhito</creatorcontrib><creatorcontrib>Toyama, Takeshi</creatorcontrib><creatorcontrib>Hatano, Yuji</creatorcontrib><creatorcontrib>Yamaguchi, Masatake</creatorcontrib><creatorcontrib>Watanabe, Hideo</creatorcontrib><title>Stable structure of hydrogen atoms trapped in tungsten divacancy</title><title>Journal of nuclear materials</title><description>Stable structures of hydrogen atoms trapped in a divacancy in tungsten and their binding energies are presented on the basis of first-principle calculations. The hydrogen atoms are favorable sitting in the vicinity of octahedral interstitial sites (O-sites) next to the divacancy. Besides, hydrogen atoms preferentially occupy O-sites located in the center of the divacancy. As hydrogen atoms increases, O-sites located in the periphery of the divacancy are also occupied by the hydrogen atoms. The divacancy in tungsten is energetically unstable, compared with two isolated monovacancies. However, the divacancy is extremely stabilized by the hydrogen atom trapping. The binding energy of the divacancy depends on the sort of the hydrogen isotope.</description><subject>Binding energy</subject><subject>Divacancies</subject><subject>First principles</subject><subject>Hydrogen</subject><subject>Hydrogen atoms</subject><subject>Hydrogen isotopes</subject><subject>Tungsten</subject><issn>0022-3115</issn><issn>1873-4820</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNqFkEtPwzAQhC0EEqXwE5AicU7weus8ToAqXlIlDsDZcux1SdQmxXYq9d-TKr1zmsPOzGo-xm6BZ8Ahv2-zthvMVsdMcKgykFAKecZmUBaYLkrBz9mMcyFSBJCX7CqElnMuKy5n7PEz6npDSYh-MHHwlPQu-TlY36-pS3TstyGJXu92ZJOmS-LQrUMcL7bZa6M7c7hmF05vAt2cdM6-X56_lm_p6uP1ffm0Sg1iEdMCnIPKOAG20oC5QecQOGokB7kUsrAOeY1VYcigXNQEMq_rsihrcMZWOGd3U-_O978DhajafvDd-FIJRC5LCbgYXXJyGd-H4MmpnW-22h8UcHWEpVp1gqWOsNQEa8w9TDkaJ-wb8iqYhjpDtvFkorJ980_DH91ndaI</recordid><startdate>20191215</startdate><enddate>20191215</enddate><creator>Ohsawa, Kazuhito</creator><creator>Toyama, Takeshi</creator><creator>Hatano, Yuji</creator><creator>Yamaguchi, Masatake</creator><creator>Watanabe, Hideo</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QQ</scope><scope>7SR</scope><scope>7ST</scope><scope>7TB</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>JG9</scope><scope>L7M</scope><scope>SOI</scope></search><sort><creationdate>20191215</creationdate><title>Stable structure of hydrogen atoms trapped in tungsten divacancy</title><author>Ohsawa, Kazuhito ; Toyama, Takeshi ; Hatano, Yuji ; Yamaguchi, Masatake ; Watanabe, Hideo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c337t-71ff19cf21d9a136c3ff3103a3ef165257df30b397cec354be156bb878b1fcd93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Binding energy</topic><topic>Divacancies</topic><topic>First principles</topic><topic>Hydrogen</topic><topic>Hydrogen atoms</topic><topic>Hydrogen isotopes</topic><topic>Tungsten</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ohsawa, Kazuhito</creatorcontrib><creatorcontrib>Toyama, Takeshi</creatorcontrib><creatorcontrib>Hatano, Yuji</creatorcontrib><creatorcontrib>Yamaguchi, Masatake</creatorcontrib><creatorcontrib>Watanabe, Hideo</creatorcontrib><collection>CrossRef</collection><collection>Ceramic Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Environment Abstracts</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Environment Abstracts</collection><jtitle>Journal of nuclear materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ohsawa, Kazuhito</au><au>Toyama, Takeshi</au><au>Hatano, Yuji</au><au>Yamaguchi, Masatake</au><au>Watanabe, Hideo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Stable structure of hydrogen atoms trapped in tungsten divacancy</atitle><jtitle>Journal of nuclear materials</jtitle><date>2019-12-15</date><risdate>2019</risdate><volume>527</volume><spage>151825</spage><pages>151825-</pages><artnum>151825</artnum><issn>0022-3115</issn><eissn>1873-4820</eissn><abstract>Stable structures of hydrogen atoms trapped in a divacancy in tungsten and their binding energies are presented on the basis of first-principle calculations. 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| language | eng |
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| subjects | Binding energy Divacancies First principles Hydrogen Hydrogen atoms Hydrogen isotopes Tungsten |
| title | Stable structure of hydrogen atoms trapped in tungsten divacancy |
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