dc.contributor.author | Sanvito, Stefano | |
dc.contributor.author | Zhang, Yanhui | |
dc.date.accessioned | 2020-02-07T15:44:17Z | |
dc.date.available | 2020-02-07T15:44:17Z | |
dc.date.issued | 2019 | |
dc.date.submitted | 2019 | en |
dc.identifier.citation | Zhang, Y. & Sanvito, S., Interface engineering of graphene nanosheet reinforced ZrB2 composites by tuning surface contacts, Physical Review Materials, 3, 7, 2019 | en |
dc.identifier.issn | 2475-9953 | |
dc.identifier.other | Y | |
dc.description | PUBLISHED | en |
dc.description.abstract | The mechanical properties of heterophase interfaces are critically important for the behavior of graphenereinforced
composites. In this work, the structure, adhesion, cleavage, and sliding of heterophase interfaces
formed between a ZrB2 matrix and graphene nanosheets are systematically investigated by density functional
theory and compared to available experimental data. We demonstrate that the surface chemistry of the ZrB2
matrix material largely shapes the interface structures and the nature of the interfacial interaction. Zr-C interfaces
present strong chemical bonding and their response to mechanical stress is significantly influenced by graphene
corrugation. In contrast B-C interfaces, interacting through relatively weak π-π stacking, show attributes similar
to those of two-dimensional materials heterostructures. Our theoretical results provide insights into the interface
bonding mechanisms in graphene/ceramic composites, and highlight the prospects for their design via interface
engineering enabled by surface contacts. | en |
dc.language.iso | en | en |
dc.publisher | American Physical Society (APS) | en |
dc.relation.ispartofseries | Physical Review Materials; | |
dc.relation.ispartofseries | 3; | |
dc.relation.ispartofseries | 7; | |
dc.rights | Y | en |
dc.subject | Adhesion | en |
dc.subject | Chemical bonding | en |
dc.subject | Cracking | en |
dc.subject | Defects | en |
dc.subject | Fracture | en |
dc.subject | Local density of states | en |
dc.subject | Material failure | en |
dc.subject | Mechanical deformation | en |
dc.title | Interface engineering of graphene nanosheet reinforced ZrB2 composites by tuning surface contacts | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | |
dc.identifier.rssinternalid | 211681 | |
dc.identifier.doi | 10.1103/physrevmaterials.3.073604 | |
dc.rights.ecaccessrights | openAccess | |
dc.subject.TCDTheme | Nanoscience & Materials | en |
dc.identifier.orcid_id | 0000-0002-0291-715X | |
dc.identifier.uri | https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.3.073604 | |
dc.identifier.uri | http://hdl.handle.net/2262/91478 | |