The effect of number of chemical bonds on intrinsic adhesive strength of a silane coupling agent with metals: A first-principles study
This paper presents a comparative investigation on intrinsic adhesive strength of a silane coupling agent with metal surfaces through first-principles calculations based on density functional theory. Focusing on a typical silane coupling agent, 3-aminopropyl triethoxy silane (APS), pure copper, and...
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| Veröffentlicht in: | Journal of materials research 2022-02, Vol.37 (4), p.923-932 |
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| container_title | Journal of materials research |
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| creator | Uetsuji, Yasutomo Fukui, Naoki Yagi, Takahiro Nakamura, Yoshinobu |
| description | This paper presents a comparative investigation on intrinsic adhesive strength of a silane coupling agent with metal surfaces through first-principles calculations based on density functional theory. Focusing on a typical silane coupling agent, 3-aminopropyl triethoxy silane (APS), pure copper, and aluminum were selected as the bonding metal. A simple interface model of the silane coupling monomer on the metal surface was constructed under a tensile loading condition. When the number of chemical bonds at the interface is one, Cu has a smaller breaking strain of the bond with oxygen in the APS molecule than Al and demonstrates lower adhesive strength. On the other hand, as the number of bonds increases, the interface becomes stronger and the failure mode changes from interfacial debonding to intramolecular cohesive fracture. As a result, the adhesive strength is improved, and the effect is remarkable especially on the Cu surface.
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| doi_str_mv | 10.1557/s43578-022-00496-3 |
| format | Article |
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Graphical abstract</description><subject>Adhesive strength</subject><subject>Aluminum</subject><subject>Applied and Technical Physics</subject><subject>Biomaterials</subject><subject>Bonding agents</subject><subject>Bonding strength</subject><subject>Chemical bonds</subject><subject>Chemistry and Materials Science</subject><subject>Copper</subject><subject>Coupling agents</subject><subject>Density functional theory</subject><subject>Failure modes</subject><subject>First principles</subject><subject>Inorganic Chemistry</subject><subject>Materials Engineering</subject><subject>Materials research</subject><subject>Materials Science</subject><subject>Metal surfaces</subject><subject>Nanotechnology</subject><subject>Silanes</subject><issn>0884-2914</issn><issn>2044-5326</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9kMtOHDEQRa0oSEwgP5CVpaxN_Ox2Z4cQj0hIbGBtue3yjFGPe2K7QfwA342HQWLHqkqqe09VXYR-MXrGlOr_FClUrwnlnFAqh46Ib2jFqZRECd59RyuqtSR8YPIY_SjlkVKmaC9X6PV-AxhCAFfxHHBatiPkfec2sI3OTnicky94TjimmmMq0WHrN1DiE-BSM6R13ewNFpc42QTYzctuimmN7RpSxc-xzbdQ7VT-4nMcYi6V7BrJxd0EpTEW_3KKjkITwM-PeoIeri7vL27I7d31v4vzW-IEGyoJfqCdp7YTvdYa7DDocWRdNzo1Ki965oAFPnreD85aymTPJYwWfGfDAF6JE_T7wN3l-f8CpZrHecmprTS8p5prqjreVPygcnkuJUMw7d6tzS-GUbPP2xzyNi1v8563Ec0kDqayf24N-RP9hesN-luF6A</recordid><startdate>20220228</startdate><enddate>20220228</enddate><creator>Uetsuji, Yasutomo</creator><creator>Fukui, Naoki</creator><creator>Yagi, Takahiro</creator><creator>Nakamura, Yoshinobu</creator><general>Springer International Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><orcidid>https://orcid.org/0000-0003-4145-3391</orcidid></search><sort><creationdate>20220228</creationdate><title>The effect of number of chemical bonds on intrinsic adhesive strength of a silane coupling agent with metals: A first-principles study</title><author>Uetsuji, Yasutomo ; Fukui, Naoki ; Yagi, Takahiro ; Nakamura, Yoshinobu</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-fd906d0a637888ea998bb166bc5b5d371ce1f2bd279caa014724ebaed6af9ed53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Adhesive strength</topic><topic>Aluminum</topic><topic>Applied and Technical Physics</topic><topic>Biomaterials</topic><topic>Bonding agents</topic><topic>Bonding strength</topic><topic>Chemical bonds</topic><topic>Chemistry and Materials Science</topic><topic>Copper</topic><topic>Coupling agents</topic><topic>Density functional theory</topic><topic>Failure modes</topic><topic>First principles</topic><topic>Inorganic Chemistry</topic><topic>Materials Engineering</topic><topic>Materials research</topic><topic>Materials Science</topic><topic>Metal surfaces</topic><topic>Nanotechnology</topic><topic>Silanes</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Uetsuji, Yasutomo</creatorcontrib><creatorcontrib>Fukui, Naoki</creatorcontrib><creatorcontrib>Yagi, Takahiro</creatorcontrib><creatorcontrib>Nakamura, Yoshinobu</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of materials research</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Uetsuji, Yasutomo</au><au>Fukui, Naoki</au><au>Yagi, Takahiro</au><au>Nakamura, Yoshinobu</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The effect of number of chemical bonds on intrinsic adhesive strength of a silane coupling agent with metals: A first-principles study</atitle><jtitle>Journal of materials research</jtitle><stitle>Journal of Materials Research</stitle><date>2022-02-28</date><risdate>2022</risdate><volume>37</volume><issue>4</issue><spage>923</spage><epage>932</epage><pages>923-932</pages><issn>0884-2914</issn><eissn>2044-5326</eissn><abstract>This paper presents a comparative investigation on intrinsic adhesive strength of a silane coupling agent with metal surfaces through first-principles calculations based on density functional theory. Focusing on a typical silane coupling agent, 3-aminopropyl triethoxy silane (APS), pure copper, and aluminum were selected as the bonding metal. A simple interface model of the silane coupling monomer on the metal surface was constructed under a tensile loading condition. When the number of chemical bonds at the interface is one, Cu has a smaller breaking strain of the bond with oxygen in the APS molecule than Al and demonstrates lower adhesive strength. On the other hand, as the number of bonds increases, the interface becomes stronger and the failure mode changes from interfacial debonding to intramolecular cohesive fracture. As a result, the adhesive strength is improved, and the effect is remarkable especially on the Cu surface.
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| subjects | Adhesive strength Aluminum Applied and Technical Physics Biomaterials Bonding agents Bonding strength Chemical bonds Chemistry and Materials Science Copper Coupling agents Density functional theory Failure modes First principles Inorganic Chemistry Materials Engineering Materials research Materials Science Metal surfaces Nanotechnology Silanes |
| title | The effect of number of chemical bonds on intrinsic adhesive strength of a silane coupling agent with metals: A first-principles study |
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