Atomistic study of the effect of B addition in the FeAl compound
First principle calculations have been carried out to study energetic of boron atom impurities in bulk and symmetric Σ5(310) tilt grain boundaries of the ordered stoechiometric B2 FeAl intermetallic. A set of configurations was considered for studying the bulk behaviour: B in tetrahedral and octahed...
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| Veröffentlicht in: | Journal of materials science 2008-06, Vol.43 (11), p.3867-3872 |
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| container_title | Journal of materials science |
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| creator | Raulot, J. M. Fraczkiewicz, A. Cordonnier, T. Aourag, H. Grosdidier, T. |
| description | First principle calculations have been carried out to study energetic of boron atom impurities in bulk and symmetric Σ5(310) tilt grain boundaries of the ordered stoechiometric B2 FeAl intermetallic. A set of configurations was considered for studying the bulk behaviour: B in tetrahedral and octahedral interstitial positions or substituting Al and Fe. For the analysis of the segregation at the grain boundary, calculations were done for B substituting Al and Fe at three different locations and for B filling empty spaces along the interface. In each case, the defect formation energies were calculated to determine the site preference and their relative stability. The results indicate that B doping is metastable in the bulk and tends to segregate along the grain boundary. The overall behaviour of the B atoms at the boundary is essentially driven by the strong Fe–B interactions. |
| doi_str_mv | 10.1007/s10853-007-2338-7 |
| format | Article |
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The overall behaviour of the B atoms at the boundary is essentially driven by the strong Fe–B interactions.</description><identifier>ISSN: 0022-2461</identifier><identifier>EISSN: 1573-4803</identifier><identifier>DOI: 10.1007/s10853-007-2338-7</identifier><identifier>CODEN: JMTSAS</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Boron ; Characterization and Evaluation of Materials ; Classical Mechanics ; Cross-disciplinary physics: materials science; rheology ; Crystallography and Scattering Methods ; Exact sciences and technology ; Ferrous alloys ; First principles ; Free energy ; Grain boundaries ; Heat of formation ; Intergranular and Interphase Boundaries in Materials ; Intermetallic compounds ; Iron aluminides ; Materials Science ; Mathematical analysis ; Other topics in materials science ; Physics ; Polymer Sciences ; Solid Mechanics</subject><ispartof>Journal of materials science, 2008-06, Vol.43 (11), p.3867-3872</ispartof><rights>Springer Science+Business Media, LLC 2008</rights><rights>2008 INIST-CNRS</rights><rights>Springer Science+Business Media, LLC 2008.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c377t-52532d232e401949f1ec0c5403fc975022b01de5ae8ee2e18f0fa265325604a13</citedby><cites>FETCH-LOGICAL-c377t-52532d232e401949f1ec0c5403fc975022b01de5ae8ee2e18f0fa265325604a13</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s10853-007-2338-7$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10853-007-2338-7$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>309,310,314,776,780,785,786,23909,23910,25118,27901,27902,41464,42533,51294</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=20415112$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Raulot, J. 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In each case, the defect formation energies were calculated to determine the site preference and their relative stability. The results indicate that B doping is metastable in the bulk and tends to segregate along the grain boundary. The overall behaviour of the B atoms at the boundary is essentially driven by the strong Fe–B interactions.</description><subject>Boron</subject><subject>Characterization and Evaluation of Materials</subject><subject>Classical Mechanics</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Crystallography and Scattering Methods</subject><subject>Exact sciences and technology</subject><subject>Ferrous alloys</subject><subject>First principles</subject><subject>Free energy</subject><subject>Grain boundaries</subject><subject>Heat of formation</subject><subject>Intergranular and Interphase Boundaries in Materials</subject><subject>Intermetallic compounds</subject><subject>Iron aluminides</subject><subject>Materials Science</subject><subject>Mathematical analysis</subject><subject>Other topics in materials science</subject><subject>Physics</subject><subject>Polymer Sciences</subject><subject>Solid Mechanics</subject><issn>0022-2461</issn><issn>1573-4803</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><recordid>eNp1kEFLxDAQhYMouK7-AG8F0Vt1Jmma9ua6uCoseNFziOlEu3SbtWkP--9N3UVB8DQzzPcej8fYOcI1AqibgFBIkcY15UIUqTpgE5RKpFkB4pBNADhPeZbjMTsJYQUAUnGcsNtZ79d16GubhH6otol3Sf9BCTlHth-vu8RUVd3Xvk3q9vu3oFmTWL_e-KGtTtmRM02gs_2cstfF_cv8MV0-PzzNZ8vUCqX6VHIpeMUFpwywzEqHZMHKDISzpZIx3RtgRdJQQcQJCwfO8DyKZA6ZQTFlVzvfTec_Bwq9jrEtNY1pyQ9BCyFRgCgjePEHXPmha2M2zbks80yBGO1wR9nOh9CR05uuXptuqxH02KjeNarHdWxUq6i53DubYE3jOtPaOvwIOWQoEXnk-I4L8dW-U_eb4H_zL8ziglI</recordid><startdate>20080601</startdate><enddate>20080601</enddate><creator>Raulot, J. 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M.</au><au>Fraczkiewicz, A.</au><au>Cordonnier, T.</au><au>Aourag, H.</au><au>Grosdidier, T.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Atomistic study of the effect of B addition in the FeAl compound</atitle><jtitle>Journal of materials science</jtitle><stitle>J Mater Sci</stitle><date>2008-06-01</date><risdate>2008</risdate><volume>43</volume><issue>11</issue><spage>3867</spage><epage>3872</epage><pages>3867-3872</pages><issn>0022-2461</issn><eissn>1573-4803</eissn><coden>JMTSAS</coden><abstract>First principle calculations have been carried out to study energetic of boron atom impurities in bulk and symmetric Σ5(310) tilt grain boundaries of the ordered stoechiometric B2 FeAl intermetallic. A set of configurations was considered for studying the bulk behaviour: B in tetrahedral and octahedral interstitial positions or substituting Al and Fe. 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| subjects | Boron Characterization and Evaluation of Materials Classical Mechanics Cross-disciplinary physics: materials science rheology Crystallography and Scattering Methods Exact sciences and technology Ferrous alloys First principles Free energy Grain boundaries Heat of formation Intergranular and Interphase Boundaries in Materials Intermetallic compounds Iron aluminides Materials Science Mathematical analysis Other topics in materials science Physics Polymer Sciences Solid Mechanics |
| title | Atomistic study of the effect of B addition in the FeAl compound |
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