Irida-graphene phonon thermal transport via non-equilibrium molecular dynamics simulations

Página do item simplificado
dc.contributor.authorFelix I.M.
dc.contributor.authorTromer R.M.
dc.contributor.authorMachado L.D.
dc.contributor.authorGalvao D.S.
dc.contributor.authorRibeiro L.A.
dc.contributor.authorPereira M.L.
dc.date.accessioned2024-09-01T06:15:58Z
dc.date.available2024-09-01T06:15:58Z
dc.date.issued2024
dc.description.abstract© 2024 The Royal Society of Chemistry.Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed, and its reliable stability has been previously predicted. Irida-G is a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metallic and non-magnetic properties. In this study, we investigated the thermal transport properties of Irida-G using classical reactive molecular dynamics simulations. The findings indicate that Irida-G has an intrinsic thermal conductivity of approximately 215 W mK−1 at room temperature, significantly lower than that of pristine graphene. This decrease is due to characteristic phonon scattering within Irida-G's porous structure. Additionally, the phonon group velocities and vibrational density of states for Irida-G were analyzed, revealing reduced average phonon group velocities compared to graphene. The thermal conductivity of Irida-G is isotropic and shows significant size effects, transitioning from ballistic to diffusive heat transport regimes as the system length increases. These results suggest that while Irida-G has lower thermal conductivity than graphene, it still holds potential for specific thermal management applications, sharing characteristics with other two-dimensional materials.
dc.identifier.doi10.1039/d4nr02669a
dc.identifier.issnNone
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/39263
dc.relation.ispartofNanoscale
dc.rightsAcesso Restrito
dc.titleIrida-graphene phonon thermal transport via non-equilibrium molecular dynamics simulations
dc.typeArtigo
local.scopus.citations1
local.scopus.eid2-s2.0-85201756978
local.scopus.subjectCarbon allotropes
local.scopus.subjectCarbon rings
local.scopus.subjectDynamics simulation
local.scopus.subjectEquilibrium molecular dynamics
local.scopus.subjectFlat sheets
local.scopus.subjectGraphenes
local.scopus.subjectGroup velocities
local.scopus.subjectNon equilibrium
local.scopus.subjectPhonon thermal transport
local.scopus.subjectThermal
local.scopus.updated2024-12-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85201756978&origin=inward
Arquivos
Coleções
Artigos de periódico