Ab initio investigation of Al/Mo2B interfacial adhesion
a-[ordm Abinitio calculation is performed to study adhesion and electronic structure of Al/Mo2B interface. a-[ordm The work of adhesion (Wad) is calculated for both terminations of the Mo2B surface. a-[ordm It is found that Mo-terminated has larger Wad than the B-terminated one. a-[ordm It is shown...
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| Veröffentlicht in: | Computational materials science 2011, Vol.50 (3), p.880-885 |
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| container_title | Computational materials science |
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| creator | SI ABDELKADER, H FARAOUN, H. I |
| description | a-[ordm Abinitio calculation is performed to study adhesion and electronic structure of Al/Mo2B interface. a-[ordm The work of adhesion (Wad) is calculated for both terminations of the Mo2B surface. a-[ordm It is found that Mo-terminated has larger Wad than the B-terminated one. a-[ordm It is shown that interfacial Al and B atoms form polar covalent bonds. a-[ordm Bonding of interfacial Al and Mo atoms mainly presents metallic character. First-principles calculations were performed to study the adhesion and the interfacial electronic structure of aluminum/molybdenum semi-boride (Al/Mo2B) interface. The work of adhesion (Wad) was calculated for both terminations of the Mo2B surface and it was found that Mo-terminated has larger Wad than the B-terminated one. It was shown that interfacial Al and B atoms form polar covalent bonds, while bonding of interfacial Al and Mo atoms mainly presents metallic character. |
| doi_str_mv | 10.1016/j.commatsci.2010.10.025 |
| format | Article |
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It was shown that interfacial Al and B atoms form polar covalent bonds, while bonding of interfacial Al and Mo atoms mainly presents metallic character.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2010.10.025</identifier><language>eng</language><publisher>Amsterdam: Elsevier</publisher><subject>Adhesive bonding ; Aluminum ; Atomic structure ; Chemical bonds ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Covalent bonds ; Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems ; Electronic structure ; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures ; Exact sciences and technology ; Mathematical analysis ; Molybdenum ; Physics ; Thin films and multilayers</subject><ispartof>Computational materials science, 2011, Vol.50 (3), p.880-885</ispartof><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-c159d6f590c35b02a3ec0e9c62a5f1468bdf68d521580c39e87b566b65448a2a3</citedby><cites>FETCH-LOGICAL-c319t-c159d6f590c35b02a3ec0e9c62a5f1468bdf68d521580c39e87b566b65448a2a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,4024,27923,27924,27925</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=23861613$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>SI ABDELKADER, H</creatorcontrib><creatorcontrib>FARAOUN, H. I</creatorcontrib><title>Ab initio investigation of Al/Mo2B interfacial adhesion</title><title>Computational materials science</title><description>a-[ordm Abinitio calculation is performed to study adhesion and electronic structure of Al/Mo2B interface. a-[ordm The work of adhesion (Wad) is calculated for both terminations of the Mo2B surface. a-[ordm It is found that Mo-terminated has larger Wad than the B-terminated one. a-[ordm It is shown that interfacial Al and B atoms form polar covalent bonds. a-[ordm Bonding of interfacial Al and Mo atoms mainly presents metallic character. First-principles calculations were performed to study the adhesion and the interfacial electronic structure of aluminum/molybdenum semi-boride (Al/Mo2B) interface. The work of adhesion (Wad) was calculated for both terminations of the Mo2B surface and it was found that Mo-terminated has larger Wad than the B-terminated one. It was shown that interfacial Al and B atoms form polar covalent bonds, while bonding of interfacial Al and Mo atoms mainly presents metallic character.</description><subject>Adhesive bonding</subject><subject>Aluminum</subject><subject>Atomic structure</subject><subject>Chemical bonds</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Covalent bonds</subject><subject>Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems</subject><subject>Electronic structure</subject><subject>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</subject><subject>Exact sciences and technology</subject><subject>Mathematical analysis</subject><subject>Molybdenum</subject><subject>Physics</subject><subject>Thin films and multilayers</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNo9UMlOwzAQtRBIlMI3kAvilNRL7NjHUrFJRVzgbE0cG1wlcbFTJP4el1acnuYtM6OH0DXBFcFELDaVCcMAUzK-oviPrTDlJ2hGZKNKLDE5RTOsaFNmWpyji5Q2OCeVpDPULNvCj37yIcO3TZP_gDyMRXDFsl-8BHqXhclGB8ZDX0D3aVPWL9GZgz7ZqyPO0fvD_dvqqVy_Pj6vluvSMKKm0hCuOuG4wobxFlNg1mCrjKDAHamFbDsnZMcp4TJblJVNy4VoBa9rCdk-R7eHvdsYvnb5Pz34ZGzfw2jDLmkpaqYUITw7m4PTxJBStE5vox8g_miC9b4pvdH_Tel9U3shV5KTN8cbkAz0LsJofPqPUyYFEYSxXyZWazw</recordid><startdate>2011</startdate><enddate>2011</enddate><creator>SI ABDELKADER, H</creator><creator>FARAOUN, H. 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I</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computational materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>SI ABDELKADER, H</au><au>FARAOUN, H. I</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio investigation of Al/Mo2B interfacial adhesion</atitle><jtitle>Computational materials science</jtitle><date>2011</date><risdate>2011</risdate><volume>50</volume><issue>3</issue><spage>880</spage><epage>885</epage><pages>880-885</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>a-[ordm Abinitio calculation is performed to study adhesion and electronic structure of Al/Mo2B interface. a-[ordm The work of adhesion (Wad) is calculated for both terminations of the Mo2B surface. a-[ordm It is found that Mo-terminated has larger Wad than the B-terminated one. a-[ordm It is shown that interfacial Al and B atoms form polar covalent bonds. a-[ordm Bonding of interfacial Al and Mo atoms mainly presents metallic character. First-principles calculations were performed to study the adhesion and the interfacial electronic structure of aluminum/molybdenum semi-boride (Al/Mo2B) interface. The work of adhesion (Wad) was calculated for both terminations of the Mo2B surface and it was found that Mo-terminated has larger Wad than the B-terminated one. It was shown that interfacial Al and B atoms form polar covalent bonds, while bonding of interfacial Al and Mo atoms mainly presents metallic character.</abstract><cop>Amsterdam</cop><pub>Elsevier</pub><doi>10.1016/j.commatsci.2010.10.025</doi><tpages>6</tpages></addata></record> |
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| source | Elsevier ScienceDirect Journals Complete |
| subjects | Adhesive bonding Aluminum Atomic structure Chemical bonds Condensed matter: electronic structure, electrical, magnetic, and optical properties Covalent bonds Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems Electronic structure Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Exact sciences and technology Mathematical analysis Molybdenum Physics Thin films and multilayers |
| title | Ab initio investigation of Al/Mo2B interfacial adhesion |
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