Impacts of potential models on calculating the thermal conductivity of graphene using non-equilibrium molecular dynamics simulations

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• 作者：Chao Si^a ; ^b ; Xiao-Dong Wang^a ; ^b ; ^{wangxd99@gmail.com} ; Zhen Fan^c ; Zhi-Hai Feng^c ; Bing-Yang Cao^d ; ^{caoby@tsinghua.edu.cn}
• 关键词：Molecular dynamics ; Interatomic potential ; Thermal conductivity ; Graphene ; Multi-layer
• 刊名：International Journal of Heat and Mass Transfer
• 出版年：2017
• 出版时间：April 2017
• 年：2017
• 卷：107
• 期：Complete
• 页码：450-460
• 全文大小：1742 K
• 卷排序：107

文摘

Applicability of potentials is examined for model thermal transport of graphene. Tersoff, REBO, and AIREBO significantly underestimate thermal conductivities. Opt-Tersoff with LJ potential accurately predicts the interlayer phonon scattering. Opt-Tersoff is the most suitable potential for single- and few-layer graphene.