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The effects of Stone–Wales defects on the thermal properties of bilayer armchair graphene nanoribbons

机译:石威尔士缺陷对双层扶手石墨烯纳米热性能的影响

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We investigate the influence of Stone–Wales (S–W) defects on the thermal properties of bilayer graphene nanoribbons (BGNRs) with armchair edges by nonequilibrium molecular dynamics simulations (NEMD). It is shown that an increasing number of S–W defects leads to a significant decrease of the thermal conductivity of BGNRs at room temperature. Moreover, the AA-stacked BGNRs have significantly higher thermal conductivity than that of the AB-stacked BGNRs for all S–W defect numbers. In the temperature range of 300–700 K, the S–W defects always have a weaker effect on heat transfer of AB-stacked BGNRs than AA-stacked BGNRs, which is closely related to their weaker anharmonic effects induced by structure defects. In addition, the simulation results are further explained by performing an analysis of phonon spectrum properties and phonon vibrational modes.
机译:我们调查石威尔士(S-W)缺陷对双层石墨烯纳米波(BGNR)的热性能的影响,通过非支配分子动力学模拟(NEMD)。结果表明,越来越多的S-W缺陷导致BGNR的热导率在室温下显着降低。此外,AA堆叠的BGNR具有比所有S-W缺陷数字的AB堆叠BGNR的导热性显着更高。在300-700k的温度范围内,S-W缺陷总是对AB堆叠BGNR的热传递效果较弱,而不是AA堆叠的BGNR,其与其结构缺陷引起的弱谐波效应密切相关。另外,通过执行声子谱特性和声子振动模式的分析,进一步解释模拟结果。

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