Influence of Impurities on Adhesion at the TiAl/Al2O3 Interface
The influence of substitutional impurities on adhesion at the TiAl/Al 2 O 3 interface with an oxygen termination has been studied by the projector augmented-wave method within the density functional theory. It has been shown that transition metals and a number of s , p -elements substituting for the...
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| Veröffentlicht in: | Journal of experimental and theoretical physics 2023-09, Vol.137 (3), p.362-371 |
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| creator | Bakulin, A. V. Kulkov, A. S. Kulkova, S. E. |
| description | The influence of substitutional impurities on adhesion at the TiAl/Al
2
O
3
interface with an oxygen termination has been studied by the projector augmented-wave method within the density functional theory. It has been shown that transition metals and a number of
s
,
p
-elements substituting for the interfacial titanium atom reduce adhesion, whereas Group VB and VIB elements enhance chemical bonding at the interface. The local densities of states, charge density distribution, overlap populations for interfacial atom bonding, and other electronic characteristics have been calculated that make it possible to reveal key factors influencing adhesion at the alloy–oxide interface. A correlation has been found between the influence of impurities on bonding energy at the inner and outer interfaces. A comparison of obtained data with those for the interface with Ti-enriched Ti
3
Al alloy shows that the interface loses strength with decreasing Ti content in the alloy. |
| doi_str_mv | 10.1134/S1063776123090030 |
| format | Article |
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2
O
3
interface with an oxygen termination has been studied by the projector augmented-wave method within the density functional theory. It has been shown that transition metals and a number of
s
,
p
-elements substituting for the interfacial titanium atom reduce adhesion, whereas Group VB and VIB elements enhance chemical bonding at the interface. The local densities of states, charge density distribution, overlap populations for interfacial atom bonding, and other electronic characteristics have been calculated that make it possible to reveal key factors influencing adhesion at the alloy–oxide interface. A correlation has been found between the influence of impurities on bonding energy at the inner and outer interfaces. A comparison of obtained data with those for the interface with Ti-enriched Ti
3
Al alloy shows that the interface loses strength with decreasing Ti content in the alloy.</description><identifier>ISSN: 1063-7761</identifier><identifier>EISSN: 1090-6509</identifier><identifier>DOI: 10.1134/S1063776123090030</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Adhesion ; Aluminum oxide ; Charge density ; Chemical bonds ; Classical and Quantum Gravitation ; Density distribution ; Density functional theory ; Disorder ; Elementary Particles ; Intermetallic compounds ; Order ; Particle and Nuclear Physics ; Phase Transition in Condensed System ; Physics ; Physics and Astronomy ; Quantum Field Theory ; Relativity Theory ; Solid State Physics ; Substitutional impurities ; Titanium aluminides ; Titanium base alloys ; Transition metals</subject><ispartof>Journal of experimental and theoretical physics, 2023-09, Vol.137 (3), p.362-371</ispartof><rights>Pleiades Publishing, Inc. 2023. ISSN 1063-7761, Journal of Experimental and Theoretical Physics, 2023, Vol. 137, No. 3, pp. 362–371. © Pleiades Publishing, Inc., 2023. Russian Text © The Author(s), 2023, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2023, Vol. 164, No. 3, pp. 420–431.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c268t-f3fe18ce32ab6d64147ae192c863c081ce854565b986d216df4be1229948e3c83</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S1063776123090030$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S1063776123090030$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Bakulin, A. V.</creatorcontrib><creatorcontrib>Kulkov, A. S.</creatorcontrib><creatorcontrib>Kulkova, S. E.</creatorcontrib><title>Influence of Impurities on Adhesion at the TiAl/Al2O3 Interface</title><title>Journal of experimental and theoretical physics</title><addtitle>J. Exp. Theor. Phys</addtitle><description>The influence of substitutional impurities on adhesion at the TiAl/Al
2
O
3
interface with an oxygen termination has been studied by the projector augmented-wave method within the density functional theory. It has been shown that transition metals and a number of
s
,
p
-elements substituting for the interfacial titanium atom reduce adhesion, whereas Group VB and VIB elements enhance chemical bonding at the interface. The local densities of states, charge density distribution, overlap populations for interfacial atom bonding, and other electronic characteristics have been calculated that make it possible to reveal key factors influencing adhesion at the alloy–oxide interface. A correlation has been found between the influence of impurities on bonding energy at the inner and outer interfaces. A comparison of obtained data with those for the interface with Ti-enriched Ti
3
Al alloy shows that the interface loses strength with decreasing Ti content in the alloy.</description><subject>Adhesion</subject><subject>Aluminum oxide</subject><subject>Charge density</subject><subject>Chemical bonds</subject><subject>Classical and Quantum Gravitation</subject><subject>Density distribution</subject><subject>Density functional theory</subject><subject>Disorder</subject><subject>Elementary Particles</subject><subject>Intermetallic compounds</subject><subject>Order</subject><subject>Particle and Nuclear Physics</subject><subject>Phase Transition in Condensed System</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Quantum Field Theory</subject><subject>Relativity Theory</subject><subject>Solid State Physics</subject><subject>Substitutional impurities</subject><subject>Titanium aluminides</subject><subject>Titanium base alloys</subject><subject>Transition metals</subject><issn>1063-7761</issn><issn>1090-6509</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp1kM9LwzAUx4MoOKd_gLeA57q8vDRLTlKGzsJgB-e5dOmL6-jambQH_3s7JngQT-8D7_sDvozdg3gEQDV7A6FxPtcgUVghUFywCYyU6FTYyxNrTE7_a3YT414IYaSwE_aUt74ZqHXEO8_zw3EIdV9T5F3Ls2pHsR6h7Hm_I76ps2aWNXKNPG97Cr50dMuufNlEuvu5U_b-8rxZvCar9TJfZKvESW36xKMnMI5QlltdaQVqXhJY6YxGJww4MqlKdbq1RlcSdOXVlkBKa5UhdAan7OGcewzd50CxL_bdENqxspDGSLQaQY0qOKtc6GIM5ItjqA9l-CpAFKedij87jR559sRR235Q-E3-3_QNPdxm4Q</recordid><startdate>20230901</startdate><enddate>20230901</enddate><creator>Bakulin, A. V.</creator><creator>Kulkov, A. S.</creator><creator>Kulkova, S. E.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20230901</creationdate><title>Influence of Impurities on Adhesion at the TiAl/Al2O3 Interface</title><author>Bakulin, A. V. ; Kulkov, A. S. ; Kulkova, S. E.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c268t-f3fe18ce32ab6d64147ae192c863c081ce854565b986d216df4be1229948e3c83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Adhesion</topic><topic>Aluminum oxide</topic><topic>Charge density</topic><topic>Chemical bonds</topic><topic>Classical and Quantum Gravitation</topic><topic>Density distribution</topic><topic>Density functional theory</topic><topic>Disorder</topic><topic>Elementary Particles</topic><topic>Intermetallic compounds</topic><topic>Order</topic><topic>Particle and Nuclear Physics</topic><topic>Phase Transition in Condensed System</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Quantum Field Theory</topic><topic>Relativity Theory</topic><topic>Solid State Physics</topic><topic>Substitutional impurities</topic><topic>Titanium aluminides</topic><topic>Titanium base alloys</topic><topic>Transition metals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bakulin, A. V.</creatorcontrib><creatorcontrib>Kulkov, A. S.</creatorcontrib><creatorcontrib>Kulkova, S. E.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of experimental and theoretical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bakulin, A. V.</au><au>Kulkov, A. S.</au><au>Kulkova, S. E.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Influence of Impurities on Adhesion at the TiAl/Al2O3 Interface</atitle><jtitle>Journal of experimental and theoretical physics</jtitle><stitle>J. Exp. Theor. Phys</stitle><date>2023-09-01</date><risdate>2023</risdate><volume>137</volume><issue>3</issue><spage>362</spage><epage>371</epage><pages>362-371</pages><issn>1063-7761</issn><eissn>1090-6509</eissn><abstract>The influence of substitutional impurities on adhesion at the TiAl/Al
2
O
3
interface with an oxygen termination has been studied by the projector augmented-wave method within the density functional theory. It has been shown that transition metals and a number of
s
,
p
-elements substituting for the interfacial titanium atom reduce adhesion, whereas Group VB and VIB elements enhance chemical bonding at the interface. The local densities of states, charge density distribution, overlap populations for interfacial atom bonding, and other electronic characteristics have been calculated that make it possible to reveal key factors influencing adhesion at the alloy–oxide interface. A correlation has been found between the influence of impurities on bonding energy at the inner and outer interfaces. A comparison of obtained data with those for the interface with Ti-enriched Ti
3
Al alloy shows that the interface loses strength with decreasing Ti content in the alloy.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S1063776123090030</doi><tpages>10</tpages></addata></record> |
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| ispartof | Journal of experimental and theoretical physics, 2023-09, Vol.137 (3), p.362-371 |
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| subjects | Adhesion Aluminum oxide Charge density Chemical bonds Classical and Quantum Gravitation Density distribution Density functional theory Disorder Elementary Particles Intermetallic compounds Order Particle and Nuclear Physics Phase Transition in Condensed System Physics Physics and Astronomy Quantum Field Theory Relativity Theory Solid State Physics Substitutional impurities Titanium aluminides Titanium base alloys Transition metals |
| title | Influence of Impurities on Adhesion at the TiAl/Al2O3 Interface |
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