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Molecular Dynamics Simulations On Thermal Properties Of Graphene

Posted on:2016-08-29Degree:MasterType:Thesis
Country:ChinaCandidate:K TangFull Text:PDF
GTID:2311330479452624Subject:Mechanical Manufacturing and Automation
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Since the firstly exfoliated in 2004, graphene has become a research hotpot during the past decades. Because of the outstanding thermal properties, graphene is regarded as a thermal management material. Due to the broad application prospects, thermal conductivity of graphene needs to be researched more deeply and extensive. With molecular dynamics simulations, this work focused on the thermal properties of graphene.Firstly, the effect factor on thermal conductivity of graphene was investigated. The results showed that thermal conductivity of zigzag graphene was higher than that of armchair graphene, and the thermal conductivity of graphene increased with width. It was also found that thermal conductivity of graphene with structure defect would decrease with the increasing defect concentration, and the difference between thermal conductivity of zigzag and armchair graphene was reduced at high defect concentration.Secondly, it was found that thermal conductivity of graphene coated with Ni atoms(graphene-Ni) was smaller than that of graphene because of the interaction between Ni atoms and C atoms. Thermal conductivity of graphene-Ni also increased with increasing length and width. With increasing defect concentration, difference between thermal conductivity of graphene-Ni and graphene was decreased.Thirdly, the thermal conductivity of graphene with stretching strain was investigated. Thermal conductivity of graphene was found to decrease with increasing stretching strain, resulted by the decrease of vibration power spectrum of graphene after the bond length increased. The strain along different direction had different effect on the thermal conductivity of graphene.At last, the thermal interface conductance of metal/graphene nanostructure was researched. The thermal interface conductance of Cu/horizontal-graphene was higher than that of Cu/vertical-graphene. The thermal interface conductance of Cu/vertical-graphene decreased with increasing layer number of graphene. Compared the thermal interface conductance of Ni, Cu, Au and graphene, Ni/graphene had the highest thermal interface conductance.
Keywords/Search Tags:Graphene, Molecular dynamics, Thermal properties, Size dependence, Strain dependence, Thermal interface conductance
PDF Full Text Request
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