Thermal conductivity decomposition in two-dimensional materials

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Fan, Zheyong Pereira, Luiz Felipe C Hirvonen, Petri Ervasti, Mikko M. Elder, Ken R. Donadio, Davide Ala-Nissilä, Tapio Harju, Ari 2017-05-11T06:53:42Z 2017-05-11T06:53:42Z 2017-04-19
dc.identifier.citation Fan , Z , Pereira , L F C , Hirvonen , P , Ervasti , M M , Elder , K R , Donadio , D , Ala-Nissilä , T & Harju , A 2017 , ' Thermal conductivity decomposition in two-dimensional materials : Application to graphene ' PHYSICAL REVIEW B , vol 95 , no. 14 , 144309 , pp. 1-10 . DOI: 10.1103/PhysRevB.95.144309 en
dc.identifier.issn 1098-0121
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: 38b49ff7-033d-4975-bd74-6a3172559976
dc.identifier.other PURE ITEMURL:
dc.identifier.other PURE LINK:
dc.identifier.other PURE FILEURL:
dc.description.abstract Two-dimensional materials have unusual phonon spectra due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional formalisms treat the phonon dynamics isotropically. Here, we decompose the microscopic heat current in atomistic simulations into in-plane and out-of-plane components, corresponding to in-plane and out-of-plane phonon dynamics, respectively. This decomposition allows for direct computation of the corresponding thermal conductivity components in two-dimensional materials. We apply this decomposition to study heat transport in suspended graphene, using both equilibrium and nonequilibrium molecular dynamics simulations. We show that the flexural component is responsible for about two-thirds of the total thermal conductivity in unstrained graphene, and the acoustic flexural component is responsible for the logarithmic divergence of the conductivity when a sufficiently large tensile strain is applied. en
dc.format.extent 1-10
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries PHYSICAL REVIEW B en
dc.relation.ispartofseries Volume 95, issue 14 en
dc.rights openAccess en
dc.subject.other Electronic, Optical and Magnetic Materials en
dc.subject.other Condensed Matter Physics en
dc.subject.other 114 Physical sciences en
dc.title Thermal conductivity decomposition in two-dimensional materials en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.contributor.department Universidade Federal de Sao Carlos
dc.contributor.department School services, SCI
dc.contributor.department University of California at Davis
dc.subject.keyword Electronic, Optical and Magnetic Materials
dc.subject.keyword Condensed Matter Physics
dc.subject.keyword 114 Physical sciences
dc.identifier.urn URN:NBN:fi:aalto-201705113860
dc.identifier.doi 10.1103/PhysRevB.95.144309
dc.type.version publishedVersion

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