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Identification of elastic properties of interphase and interface in graphene-polymer nanocomposites by atomistic simulations
This article tackles the problem of identification of elastic continuum model by atomistic simulations for graphene polymer nanocomposite. The Atomistic Local IdentificAtion of Stiffness method, so-called ALIAS method, is developed to estimate the local stiffness tensor at all points of polymer grap...
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| Published in: | Composites science and technology 2021-09, Vol.213, p.108943, Article 108943 |
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| container_title | Composites science and technology |
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| creator | Lu, Xiaoxin Detrez, Fabrice Yvonnet, Julien Bai, Jinbo |
| description | This article tackles the problem of identification of elastic continuum model by atomistic simulations for graphene polymer nanocomposite. The Atomistic Local IdentificAtion of Stiffness method, so-called ALIAS method, is developed to estimate the local stiffness tensor at all points of polymer graphene laminate nanocomposite. Results suggest that the graphene can be modeled at continuum scale by a general imperfect interface with zero thickness. Moreover, the identification procedure reveals the existence of interphase on either side of the graphene with a thickness of 1 nm, which is one and a half times stiffer than the polymer bulk matrix. The identified continuum model is used to study the effective elastic properties of nanocomposites with sandwich microstructure. This study at continuum scale reveals a softening effect due the very low stiffness of slip along graphene plane. The softening due to the interfaces is preponderant in relation to the interphase stiffening. Finally, the continuum model also suggests that the wrinkling of graphene increases the stiffness of nanocomposites.
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•Identification of a continuum elastic model of nanocomposite by atomistic simulations.•Existence of interphase one and a half times stiffer with a thickness of 1 nm.•The interface between graphene and polymer has a softening effect.•The interface softening is preponderant in relation to the interphase stiffening.•Wrinkling of graphene increases the stiffness of graphene polymer nanocomposite. |
| doi_str_mv | 10.1016/j.compscitech.2021.108943 |
| format | article |
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[Display omitted]
•Identification of a continuum elastic model of nanocomposite by atomistic simulations.•Existence of interphase one and a half times stiffer with a thickness of 1 nm.•The interface between graphene and polymer has a softening effect.•The interface softening is preponderant in relation to the interphase stiffening.•Wrinkling of graphene increases the stiffness of graphene polymer nanocomposite.</description><identifier>ISSN: 0266-3538</identifier><identifier>EISSN: 1879-1050</identifier><identifier>DOI: 10.1016/j.compscitech.2021.108943</identifier><language>eng</language><publisher>Barking: Elsevier Ltd</publisher><subject>Continuum modeling ; Elastic properties ; Graphene ; Interface ; Interphase ; Materials elasticity ; Mechanical properties ; Mechanics ; Mechanics of materials ; Nanocomposites ; Physics ; Polymer nanocomposites ; Polymers ; Softening ; Stiffening ; Stiffness ; Tensors ; Thickness</subject><ispartof>Composites science and technology, 2021-09, Vol.213, p.108943, Article 108943</ispartof><rights>2021 Elsevier Ltd</rights><rights>Copyright Elsevier BV Sep 8, 2021</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c434t-d2cb6f7dfe01b1093e4027bd386ee43e0ac12d5f0962cf6e4a783ffb50c925d43</citedby><cites>FETCH-LOGICAL-c434t-d2cb6f7dfe01b1093e4027bd386ee43e0ac12d5f0962cf6e4a783ffb50c925d43</cites><orcidid>0000-0003-4745-8054</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,315,786,790,891,27957,27958</link.rule.ids><backlink>$$Uhttps://hal.science/hal-03284839$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Lu, Xiaoxin</creatorcontrib><creatorcontrib>Detrez, Fabrice</creatorcontrib><creatorcontrib>Yvonnet, Julien</creatorcontrib><creatorcontrib>Bai, Jinbo</creatorcontrib><title>Identification of elastic properties of interphase and interface in graphene-polymer nanocomposites by atomistic simulations</title><title>Composites science and technology</title><description>This article tackles the problem of identification of elastic continuum model by atomistic simulations for graphene polymer nanocomposite. The Atomistic Local IdentificAtion of Stiffness method, so-called ALIAS method, is developed to estimate the local stiffness tensor at all points of polymer graphene laminate nanocomposite. Results suggest that the graphene can be modeled at continuum scale by a general imperfect interface with zero thickness. Moreover, the identification procedure reveals the existence of interphase on either side of the graphene with a thickness of 1 nm, which is one and a half times stiffer than the polymer bulk matrix. The identified continuum model is used to study the effective elastic properties of nanocomposites with sandwich microstructure. This study at continuum scale reveals a softening effect due the very low stiffness of slip along graphene plane. The softening due to the interfaces is preponderant in relation to the interphase stiffening. Finally, the continuum model also suggests that the wrinkling of graphene increases the stiffness of nanocomposites.
[Display omitted]
•Identification of a continuum elastic model of nanocomposite by atomistic simulations.•Existence of interphase one and a half times stiffer with a thickness of 1 nm.•The interface between graphene and polymer has a softening effect.•The interface softening is preponderant in relation to the interphase stiffening.•Wrinkling of graphene increases the stiffness of graphene polymer nanocomposite.</description><subject>Continuum modeling</subject><subject>Elastic properties</subject><subject>Graphene</subject><subject>Interface</subject><subject>Interphase</subject><subject>Materials elasticity</subject><subject>Mechanical properties</subject><subject>Mechanics</subject><subject>Mechanics of materials</subject><subject>Nanocomposites</subject><subject>Physics</subject><subject>Polymer nanocomposites</subject><subject>Polymers</subject><subject>Softening</subject><subject>Stiffening</subject><subject>Stiffness</subject><subject>Tensors</subject><subject>Thickness</subject><issn>0266-3538</issn><issn>1879-1050</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNqNkUuLFDEUhYMo2I7-hxJXLqrn5lGv5dDozECDG12HVHJjp6lKyiQ90OCPNzUl4nJWSQ7fPTmXQ8hHCnsKtL0973WYl6RdRn3aM2C06P0g-Cuyo3031BQaeE12wNq25g3v35J3KZ0BoGsGtiO_Hw367KzTKrvgq2ArnFTKTldLDAvG7DCtqvMZ43JSCSvlzfa0SmO5VT-jWk7osV7CdJ0xVl75sOYKqeRK1XitVA6ze7ZNbr5Mz5-l9-SNVVPCD3_PG_Lj65fvh4f6-O3-8XB3rLXgIteG6bG1nbEIdKQwcBTAutHwvkUUHEFpykxjYWiZti0K1fXc2rEBPbDGCH5DPm--JzXJJbpZxasMysmHu6NcNeCsFz0fnmhhP21sWf_XBVOW53CJvsSTrOko5S0VUKhho3QMKUW0_2wpyLUYeZb_FSPXYuRWTJk9bLNYVn5yGGWh0Gs0LqLO0gT3Apc_8raf5Q</recordid><startdate>20210908</startdate><enddate>20210908</enddate><creator>Lu, Xiaoxin</creator><creator>Detrez, Fabrice</creator><creator>Yvonnet, Julien</creator><creator>Bai, Jinbo</creator><general>Elsevier Ltd</general><general>Elsevier BV</general><general>Elsevier</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope><scope>1XC</scope><scope>VOOES</scope><orcidid>https://orcid.org/0000-0003-4745-8054</orcidid></search><sort><creationdate>20210908</creationdate><title>Identification of elastic properties of interphase and interface in graphene-polymer nanocomposites by atomistic simulations</title><author>Lu, Xiaoxin ; Detrez, Fabrice ; Yvonnet, Julien ; Bai, Jinbo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c434t-d2cb6f7dfe01b1093e4027bd386ee43e0ac12d5f0962cf6e4a783ffb50c925d43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Continuum modeling</topic><topic>Elastic properties</topic><topic>Graphene</topic><topic>Interface</topic><topic>Interphase</topic><topic>Materials elasticity</topic><topic>Mechanical properties</topic><topic>Mechanics</topic><topic>Mechanics of materials</topic><topic>Nanocomposites</topic><topic>Physics</topic><topic>Polymer nanocomposites</topic><topic>Polymers</topic><topic>Softening</topic><topic>Stiffening</topic><topic>Stiffness</topic><topic>Tensors</topic><topic>Thickness</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lu, Xiaoxin</creatorcontrib><creatorcontrib>Detrez, Fabrice</creatorcontrib><creatorcontrib>Yvonnet, Julien</creatorcontrib><creatorcontrib>Bai, Jinbo</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Hyper Article en Ligne (HAL)</collection><collection>Hyper Article en Ligne (HAL) (Open Access)</collection><jtitle>Composites science and technology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lu, Xiaoxin</au><au>Detrez, Fabrice</au><au>Yvonnet, Julien</au><au>Bai, Jinbo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Identification of elastic properties of interphase and interface in graphene-polymer nanocomposites by atomistic simulations</atitle><jtitle>Composites science and technology</jtitle><date>2021-09-08</date><risdate>2021</risdate><volume>213</volume><spage>108943</spage><pages>108943-</pages><artnum>108943</artnum><issn>0266-3538</issn><eissn>1879-1050</eissn><abstract>This article tackles the problem of identification of elastic continuum model by atomistic simulations for graphene polymer nanocomposite. The Atomistic Local IdentificAtion of Stiffness method, so-called ALIAS method, is developed to estimate the local stiffness tensor at all points of polymer graphene laminate nanocomposite. Results suggest that the graphene can be modeled at continuum scale by a general imperfect interface with zero thickness. Moreover, the identification procedure reveals the existence of interphase on either side of the graphene with a thickness of 1 nm, which is one and a half times stiffer than the polymer bulk matrix. The identified continuum model is used to study the effective elastic properties of nanocomposites with sandwich microstructure. This study at continuum scale reveals a softening effect due the very low stiffness of slip along graphene plane. The softening due to the interfaces is preponderant in relation to the interphase stiffening. Finally, the continuum model also suggests that the wrinkling of graphene increases the stiffness of nanocomposites.
[Display omitted]
•Identification of a continuum elastic model of nanocomposite by atomistic simulations.•Existence of interphase one and a half times stiffer with a thickness of 1 nm.•The interface between graphene and polymer has a softening effect.•The interface softening is preponderant in relation to the interphase stiffening.•Wrinkling of graphene increases the stiffness of graphene polymer nanocomposite.</abstract><cop>Barking</cop><pub>Elsevier Ltd</pub><doi>10.1016/j.compscitech.2021.108943</doi><orcidid>https://orcid.org/0000-0003-4745-8054</orcidid><oa>free_for_read</oa></addata></record> |
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| language | eng |
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| source | ScienceDirect Freedom Collection |
| subjects | Continuum modeling Elastic properties Graphene Interface Interphase Materials elasticity Mechanical properties Mechanics Mechanics of materials Nanocomposites Physics Polymer nanocomposites Polymers Softening Stiffening Stiffness Tensors Thickness |
| title | Identification of elastic properties of interphase and interface in graphene-polymer nanocomposites by atomistic simulations |
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