Analysis of the electronic structure of intermetallic compounds, and application to structural defects in B2 phases
A general calculational scheme is described to analyse the stability and the defect energetics of intermetallic compounds in terms of a chemical language for the bonding properties. To do this, the contribution to the total energy of bonding and antibonding hybrid states between atom-localized orbit...
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| Veröffentlicht in: | Journal of alloys and compounds 2000-08, Vol.308 (1), p.1-14 |
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| container_title | Journal of alloys and compounds |
| container_volume | 308 |
| creator | Börnsen, N Bester, G Meyer, B Fähnle, M |
| description | A general calculational scheme is described to analyse the stability and the defect energetics of intermetallic compounds in terms of a chemical language for the bonding properties. To do this, the contribution to the total energy of bonding and antibonding hybrid states between atom-localized orbitals is determined. This scheme is used to test the general assumption that in the B2 phases TMAl (where TM is a transition metal atom) the defect energetics may be mainly traced back to the properties of the TM-d–Al-sp bonds. By calculations for FeAl, CoAl and NiAl it is shown that this simple conception is not valid and that the defect energetics are determined by the net effect of many competing energetic contributions of comparable size. |
| doi_str_mv | 10.1016/S0925-8388(00)00984-1 |
| format | Article |
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By calculations for FeAl, CoAl and NiAl it is shown that this simple conception is not valid and that the defect energetics are determined by the net effect of many competing energetic contributions of comparable size.</description><subject>Ab-initio electron theory</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Electron states</subject><subject>Electronic structure analysis</subject><subject>Exact sciences and technology</subject><subject>Intermetallic compounds</subject><subject>Methods of electronic structure calculations</subject><subject>Physics</subject><subject>Structural defects</subject><subject>Total energy and cohesive energy calculations</subject><subject>Transition-metal aluminides</subject><issn>0925-8388</issn><issn>1873-4669</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2000</creationdate><recordtype>article</recordtype><recordid>eNqFkF1rFTEQhoNY8Fj9CUIuRBRcm2Sz2d0rqcUvKPRCvQ7TZJZGcpI1kxX675vTU-qlVwMzzzvDPIy9kuKDFNKc_RCzGrqpn6a3QrwTYp50J5-wnZzGvtPGzE_Z7hF5xp4T_RZCyLmXO0bnCeItBeJ54fUGOUZ0teQUHKdaNle3godZSBXLHivE2EYu79e8JU_vOSTPYV1bF2rIidf8GITIPS5tH7U4_6T4egOE9IKdLBAJXz7UU_bry-efF9-6y6uv3y_OLzvXm7F24NDIweA0OsRFotconZKyl8YPbvFKg_ES5aLAKzN4fw3XTkMvQBvQYu5P2Zvj3rXkPxtStftADmOEhHkjq0YjtRqnBg5H0JVMVHCxawl7KLdWCntQbO8V24M_K4S9V2xly71-OADkIC4Fkgv0L6yNUlo37OMRw_bs34DFkguYHPpQmhzrc_jPoTsv5pMj</recordid><startdate>20000810</startdate><enddate>20000810</enddate><creator>Börnsen, N</creator><creator>Bester, G</creator><creator>Meyer, B</creator><creator>Fähnle, M</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20000810</creationdate><title>Analysis of the electronic structure of intermetallic compounds, and application to structural defects in B2 phases</title><author>Börnsen, N ; Bester, G ; Meyer, B ; Fähnle, M</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c367t-ace6156e87ceef1ed4e1c211316d5cfd24a6d1e1f2ad265ddbabc4a30a46a4093</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2000</creationdate><topic>Ab-initio electron theory</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Electron states</topic><topic>Electronic structure analysis</topic><topic>Exact sciences and technology</topic><topic>Intermetallic compounds</topic><topic>Methods of electronic structure calculations</topic><topic>Physics</topic><topic>Structural defects</topic><topic>Total energy and cohesive energy calculations</topic><topic>Transition-metal aluminides</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Börnsen, N</creatorcontrib><creatorcontrib>Bester, G</creatorcontrib><creatorcontrib>Meyer, B</creatorcontrib><creatorcontrib>Fähnle, M</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of alloys and compounds</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Börnsen, N</au><au>Bester, G</au><au>Meyer, B</au><au>Fähnle, M</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Analysis of the electronic structure of intermetallic compounds, and application to structural defects in B2 phases</atitle><jtitle>Journal of alloys and compounds</jtitle><date>2000-08-10</date><risdate>2000</risdate><volume>308</volume><issue>1</issue><spage>1</spage><epage>14</epage><pages>1-14</pages><issn>0925-8388</issn><eissn>1873-4669</eissn><abstract>A general calculational scheme is described to analyse the stability and the defect energetics of intermetallic compounds in terms of a chemical language for the bonding properties. 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| identifier | ISSN: 0925-8388 |
| ispartof | Journal of alloys and compounds, 2000-08, Vol.308 (1), p.1-14 |
| issn | 0925-8388 1873-4669 |
| language | eng |
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| source | ScienceDirect Journals (5 years ago - present) |
| subjects | Ab-initio electron theory Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron states Electronic structure analysis Exact sciences and technology Intermetallic compounds Methods of electronic structure calculations Physics Structural defects Total energy and cohesive energy calculations Transition-metal aluminides |
| title | Analysis of the electronic structure of intermetallic compounds, and application to structural defects in B2 phases |
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