The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen
The electronic structure and bonding in a B2 FeAl alloy with and without hydrogen interaction with a Fe antisite were computed using a density functional theoretical method. The hydrogen absorption turns out to be a favorable process. The hydrogen was found close to an octahedral site where one of i...
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| Veröffentlicht in: | Physica. B, Condensed matter Condensed matter, 2009-11, Vol.404 (21), p.4216-4220 |
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| creator | Gonzalez, E.A. Jasen, P.V. Luna, R. Bechthold, P. Juan, A. Brizuela, G. |
| description | The electronic structure and bonding in a B2 FeAl alloy with and without hydrogen interaction with a Fe antisite were computed using a density functional theoretical method. The hydrogen absorption turns out to be a favorable process. The hydrogen was found close to an octahedral site where one of its Al capped is replaced by a Fe antisite. The Fe–H distance is of 1.45
Å same as the Al–H distance.
The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H
1s) while the metal contribution in this region includes mainly s and p orbitals.
An electron transfer of nearby 0.21e
− comes from the metal to the H. The overlap population values reveal metal–metal bond breaking, the intermetallic bond being the most affected. The H bond mainly with the Al atom and the reported Fe–H overlap population is much lower than that corresponding to FePd alloys and BCC Fe. The changes in the overlap population show the Fe–Al bond is weakened nearly 41.5% after H absorption, while the Fe–Fe bond is only weakened 34.5%. H also develops a stronger bond with the Al atoms. The main bond is developed with Al being twice stronger than Fe–H. |
| doi_str_mv | 10.1016/j.physb.2009.08.020 |
| format | Article |
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Å same as the Al–H distance.
The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H
1s) while the metal contribution in this region includes mainly s and p orbitals.
An electron transfer of nearby 0.21e
− comes from the metal to the H. The overlap population values reveal metal–metal bond breaking, the intermetallic bond being the most affected. The H bond mainly with the Al atom and the reported Fe–H overlap population is much lower than that corresponding to FePd alloys and BCC Fe. The changes in the overlap population show the Fe–Al bond is weakened nearly 41.5% after H absorption, while the Fe–Fe bond is only weakened 34.5%. H also develops a stronger bond with the Al atoms. The main bond is developed with Al being twice stronger than Fe–H.</description><identifier>ISSN: 0921-4526</identifier><identifier>EISSN: 1873-2135</identifier><identifier>DOI: 10.1016/j.physb.2009.08.020</identifier><language>eng</language><publisher>Kidlington: Elsevier B.V</publisher><subject>Ab-initio calculations ; Alloys ; Aluminum ; Bonding ; Bonding strength ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Defects ; Electron density of states and band structure of crystalline solids ; Electron states ; Electronic structure ; Exact sciences and technology ; Ferrous alloys ; Intermetallic compounds ; Intermetallics ; Iron ; Iron aluminides ; Iron compounds ; Other metals and alloys ; Physics</subject><ispartof>Physica. B, Condensed matter, 2009-11, Vol.404 (21), p.4216-4220</ispartof><rights>2009 Elsevier B.V.</rights><rights>2009 INIST-CNRS</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c411t-13bfd077154b7ab5bc539dad78822f9d71196824cdd91b455a0879a9cc9409463</citedby><cites>FETCH-LOGICAL-c411t-13bfd077154b7ab5bc539dad78822f9d71196824cdd91b455a0879a9cc9409463</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0921452609007005$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=22125023$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Gonzalez, E.A.</creatorcontrib><creatorcontrib>Jasen, P.V.</creatorcontrib><creatorcontrib>Luna, R.</creatorcontrib><creatorcontrib>Bechthold, P.</creatorcontrib><creatorcontrib>Juan, A.</creatorcontrib><creatorcontrib>Brizuela, G.</creatorcontrib><title>The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen</title><title>Physica. B, Condensed matter</title><description>The electronic structure and bonding in a B2 FeAl alloy with and without hydrogen interaction with a Fe antisite were computed using a density functional theoretical method. The hydrogen absorption turns out to be a favorable process. The hydrogen was found close to an octahedral site where one of its Al capped is replaced by a Fe antisite. The Fe–H distance is of 1.45
Å same as the Al–H distance.
The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H
1s) while the metal contribution in this region includes mainly s and p orbitals.
An electron transfer of nearby 0.21e
− comes from the metal to the H. The overlap population values reveal metal–metal bond breaking, the intermetallic bond being the most affected. The H bond mainly with the Al atom and the reported Fe–H overlap population is much lower than that corresponding to FePd alloys and BCC Fe. The changes in the overlap population show the Fe–Al bond is weakened nearly 41.5% after H absorption, while the Fe–Fe bond is only weakened 34.5%. H also develops a stronger bond with the Al atoms. The main bond is developed with Al being twice stronger than Fe–H.</description><subject>Ab-initio calculations</subject><subject>Alloys</subject><subject>Aluminum</subject><subject>Bonding</subject><subject>Bonding strength</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Defects</subject><subject>Electron density of states and band structure of crystalline solids</subject><subject>Electron states</subject><subject>Electronic structure</subject><subject>Exact sciences and technology</subject><subject>Ferrous alloys</subject><subject>Intermetallic compounds</subject><subject>Intermetallics</subject><subject>Iron</subject><subject>Iron aluminides</subject><subject>Iron compounds</subject><subject>Other metals and alloys</subject><subject>Physics</subject><issn>0921-4526</issn><issn>1873-2135</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNp9kE1P3DAQhi1EJRbKL-DiCxKXpB4njuNDD4AKrYTUCz1bjj3ZeJWNt7a31f77elnEsXOZD70zr-Yh5AZYDQy6L5t6Nx3SUHPGVM36mnF2RlbQy6bi0IhzsmKKQ9UK3l2Qy5Q2rARIWBHzOiG1k1nWmKhfaC4tzmhzDIu3NOW4t3kfkYaRPnD6hPczNfMcDvSvzxM1ZULNkn3y-Vg4aoYU4oCOTgcXwxqXz-TTaOaE1-_5ivx6-vb6-L16-fn84_H-pbItQK6gGUbHpATRDtIMYrCiUc442fecj8pJANX1vLXOKRhaIQzrpTLKWtUy1XbNFbk73d3F8HuPKeutTxbn2SwY9kkD7zopoJOqSJuT1MaQUsRR76LfmnjQwPQRqN7oN6D6CFSzXhegZev23cAka-YxmsX69LHKOXDBeFN0X086LN_-8Rh1sh4Xi87HAla74P_r8w-SxIvG</recordid><startdate>20091115</startdate><enddate>20091115</enddate><creator>Gonzalez, E.A.</creator><creator>Jasen, P.V.</creator><creator>Luna, R.</creator><creator>Bechthold, P.</creator><creator>Juan, A.</creator><creator>Brizuela, G.</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20091115</creationdate><title>The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen</title><author>Gonzalez, E.A. ; Jasen, P.V. ; Luna, R. ; Bechthold, P. ; Juan, A. ; Brizuela, G.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c411t-13bfd077154b7ab5bc539dad78822f9d71196824cdd91b455a0879a9cc9409463</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>Ab-initio calculations</topic><topic>Alloys</topic><topic>Aluminum</topic><topic>Bonding</topic><topic>Bonding strength</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Defects</topic><topic>Electron density of states and band structure of crystalline solids</topic><topic>Electron states</topic><topic>Electronic structure</topic><topic>Exact sciences and technology</topic><topic>Ferrous alloys</topic><topic>Intermetallic compounds</topic><topic>Intermetallics</topic><topic>Iron</topic><topic>Iron aluminides</topic><topic>Iron compounds</topic><topic>Other metals and alloys</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gonzalez, E.A.</creatorcontrib><creatorcontrib>Jasen, P.V.</creatorcontrib><creatorcontrib>Luna, R.</creatorcontrib><creatorcontrib>Bechthold, P.</creatorcontrib><creatorcontrib>Juan, A.</creatorcontrib><creatorcontrib>Brizuela, G.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physica. B, Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gonzalez, E.A.</au><au>Jasen, P.V.</au><au>Luna, R.</au><au>Bechthold, P.</au><au>Juan, A.</au><au>Brizuela, G.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen</atitle><jtitle>Physica. B, Condensed matter</jtitle><date>2009-11-15</date><risdate>2009</risdate><volume>404</volume><issue>21</issue><spage>4216</spage><epage>4220</epage><pages>4216-4220</pages><issn>0921-4526</issn><eissn>1873-2135</eissn><abstract>The electronic structure and bonding in a B2 FeAl alloy with and without hydrogen interaction with a Fe antisite were computed using a density functional theoretical method. The hydrogen absorption turns out to be a favorable process. The hydrogen was found close to an octahedral site where one of its Al capped is replaced by a Fe antisite. The Fe–H distance is of 1.45
Å same as the Al–H distance.
The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H
1s) while the metal contribution in this region includes mainly s and p orbitals.
An electron transfer of nearby 0.21e
− comes from the metal to the H. The overlap population values reveal metal–metal bond breaking, the intermetallic bond being the most affected. The H bond mainly with the Al atom and the reported Fe–H overlap population is much lower than that corresponding to FePd alloys and BCC Fe. The changes in the overlap population show the Fe–Al bond is weakened nearly 41.5% after H absorption, while the Fe–Fe bond is only weakened 34.5%. H also develops a stronger bond with the Al atoms. The main bond is developed with Al being twice stronger than Fe–H.</abstract><cop>Kidlington</cop><pub>Elsevier B.V</pub><doi>10.1016/j.physb.2009.08.020</doi><tpages>5</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Ab-initio calculations Alloys Aluminum Bonding Bonding strength Condensed matter: electronic structure, electrical, magnetic, and optical properties Defects Electron density of states and band structure of crystalline solids Electron states Electronic structure Exact sciences and technology Ferrous alloys Intermetallic compounds Intermetallics Iron Iron aluminides Iron compounds Other metals and alloys Physics |
| title | The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen |
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