Lattice thermal conductivity of 8-16-4(sun)-graphyne from reverse nonequilibrium molecular dynamics simulations

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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.accessioned2025-04-01T06:17:45Z
dc.date.available2025-04-01T06:17:45Z
dc.date.issued2025
dc.description.abstract© 2025 Elsevier LtdThe thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this study, we have used Molecular Dynamics (MD) simulations to investigate the thermal conductivity and phononic properties of 8-16-4(Sun)-Graphyne, a recently proposed 2D carbon allotrope. The thermal conductivity was estimated using reverse non-equilibrium MD simulations following the Müller–Plathe approach, revealing a strong dependence on system size. Phonon dispersion calculations confirm the stability of Sun-GY while also showing a significant decrease in thermal conductivity compared to graphene. This decrease is attributed to acetylenic bonds, which enhance phonon scattering. Spectral analysis further revealed that Sun-GY exhibits lower phonon group velocities and increased phonon scattering, mainly due to interactions between acoustic and optical modes. Sun-GY presents an intrinsic thermal conductivity of approximately 24.6 W/mK, much lower than graphene, making it a promising candidate for applications that require materials with reduced thermal transport properties.
dc.description.volume241
dc.identifier.doi10.1016/j.ijheatmasstransfer.2025.126746
dc.identifier.issnNone
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/40329
dc.relation.ispartofInternational Journal of Heat and Mass Transfer
dc.rightsAcesso Restrito
dc.subject.otherlanguage2D carbon-based materials
dc.subject.otherlanguageGraphyne-like materials
dc.subject.otherlanguageLattice thermal conductivity
dc.subject.otherlanguagePhonon thermal transport
dc.subject.otherlanguageReverse non-equilibrium MD
dc.titleLattice thermal conductivity of 8-16-4(sun)-graphyne from reverse nonequilibrium molecular dynamics simulations
dc.typeArtigo
local.scopus.citations0
local.scopus.eid2-s2.0-85216795863
local.scopus.subjectCarbon based materials
local.scopus.subjectEquilibrium molecular dynamics
local.scopus.subjectGraphyne
local.scopus.subjectGraphyne-like material
local.scopus.subjectLattice thermal conductivity
local.scopus.subjectNon equilibrium
local.scopus.subjectPhonon thermal transport
local.scopus.subjectReverse non-equilibrium molecular dynamic
local.scopus.subjectTwo-dimensional
local.scopus.subjectTwo-dimensional carbon-based material
local.scopus.updated2025-04-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85216795863&origin=inward
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