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硅功能化石墨烯热导率的分子动力学模拟

惠治鑫 贺鹏飞 戴瑛 吴艾辉

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硅功能化石墨烯热导率的分子动力学模拟

惠治鑫, 贺鹏飞, 戴瑛, 吴艾辉

Molecular dynamics simulation of the thermal conductivity of silicon functionalized graphene

Hui Zhi-Xin, He Peng-Fei, Dai Ying, Wu Ai-Hui
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  • 采用Tersoff势函数与Lennard-Jones势函数,结合速度形式的Verlet 算法和Fourier定律,对单层和两层硅功能化石墨烯沿长度方向的导热性能进行了正向非平衡态分子动力学模拟. 通过模拟发现,硅原子的加入改变了石墨烯声子的模式、平均自由程和移动速度,使得单层硅功能化石墨烯模型的热导率随着硅原子数目的增加而急剧地减小. 在300 K至1000 K温度变化范围内,单层硅功能化石墨烯的热导率呈下降趋势,具有明显的温度效应. 对双层硅功能化石墨烯而言,少量的硅原子嵌入,起到了提高热导率的作用,但当硅原子数目达到一定数量后,材料的导热性能下降.
    Direct non-equilibrium molecular dynamics (NEMD) was used to simulate the thermal conductivities of the monolayer and the bilayer silicon functionalized graphenes along the length direction respectively, with the Tersoff potential and the Lennard-Jones potential, based on the velocity Verlet time stepping algorithm and the Fourier law. Simulation results indicate that the thermal conductivity of the monolayer silicon functionalized graphene decreases rapidly with increasing amount of silicon atoms. This phenomenon could be primarily attributed to the changes of graphene phonon modes, mean free path, and motion speed after silicon atoms are embedded in the graphene layer. Meanwhile, the thermal conductivity of the monolayer graphene is declined in the temperature range from 300 to 1000 K. As for the bilayer silicon functionalized graphene, its thermal conductivity increases as a few silicon atoms are inserted into the layer, but decreases when the number of silicon atoms reaches a certain value.
    • 基金项目: 中央高校基本科研业务费专项基金、上海市自然科学基金(批准号:11ZR1439100)、宁夏高等学校科学研究项目(批准号:宁教高[2012]336)和宁夏师范学院创新团队项目(批准号:ZY201211)资助的课题.
    • Funds: Project supported by the Fundamental Research Funds for the Central Universities of Ministry of Education of China, the Natural Science Foundation of Shanghai, China (Grant No. 11ZR1439100), the Scientific Research Foundation of the Higher Education Institutions of Ningxia Province, China (Grant No. [2012]336), and the Innovative Research Team Project of Ningxia Normal College, China (Grant No.ZY201211).
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    Paek S M, Yoo E, Honma I 2008 Nano Lett. 9 72

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    Wang G, Shen X, Yao J, Park J 2009 Carbon 47 2049

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    Lee Y H, Biswas R, Soukoulis C M, Wang C Z, Chan C T, Ho K M 1991 Phys. Rev. B 43 6573

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    Volz S G, Chen G 2000 Phys. Rev. B 61 2651

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    Oligschleger C, Schö n J C 999 Phys. Rev. B 59 4125

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    Jund P, Jullien R 1999 Phys. Rev. B 59 13707

    [43]

    Berber S, Kwon Y K, Tomanek D 2000 Phys. Rev. Lett. 84 613

    [44]

    Muller-Plathe, 1999 Phys. Rev. E 59 4894

    [45]

    Huang K, Han R Q 1998 Solid State Physics (Beijing: Beijing University Press) p143 (in Chinese) [黄昆, 韩汝琦1998 固体物理学(北京大学出版社) 第143 页]

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    Wei Z Y, Bi K D, ChenY F 2010 Journal of Southeast University (Narural Science Edition) 40 306 (in Chinese)[魏志勇, 毕可东, 陈云飞2010 东南大学学报(自然科学版) 40 306]

    [47]

    Ghosh S, Callizo I, Teweldebrhan D, Pokatilov E P, Nika D L, Balandin A A, Lau C N 2008 Appl. Phys. Lett. 92 151911

    [48]

    Alexis R, Abramson, Chang-Lin T, Arun M 2002 J. Heat Transfer 124 963

    [49]

    Chen S, Wu Q, Mishra C, Kang J, Zhang H, Cho K, Ruoff R S 2012 Nat. Mater. 11 203

  • [1]

    Barpanda P, Chotard J N, Delacourt C, Reynaud M, Filinchuk Y, Armand M, Tarascon J M 2011 Angew. Chem. Int. Ed. 50 2526

    [2]

    Kim H, Seo M, Park M H, Cho J 2010 Angew. Chem. Int. Ed. 49 2146

    [3]

    Jafta C J, Ozoemena K I, Mathe M K, Roos W D 2012 Electrochim. Acta. 85 411

    [4]

    Wang J M, Hu J P, Liu C H, Shi S Q, Ouyang C Q 2012 Physics 41 02 (in Chinese) [王佳民, 胡军平, 刘春华, 施思齐, 欧阳楚英2012 物理41 02]

    [5]

    Song L, Evans J W 1999 J. Electrochem. Soc. 146 869

    [6]

    Novoselov K, Geim K, Morozov S V, Jiang D, Zhang Y, Dubonos S V 2004 Sci. 306 666

    [7]

    Bolotin K I, Sikes K J, Jiang Z, Klima M, Fudenberg G, Hone J, Stormer H L 2008 Sol. Sta. Com. 146 351

    [8]

    Kim K S, Zhao Y, Jang H, Lee S Y, Kim J M, Kim K S, Hong B H 2009 Nat. 457 706

    [9]

    Novoselov K S, Geim A K, Morozov S V, Jiang D, Grigorieva M K I, Dubonos S V, Firsov A A 2005 Nature 438 197

    [10]

    Zhang Y, Tan Y W, Stormer H L, Kim P 2005 Nat. 438 201

    [11]

    Suzuki T, Hasegawa T, Mukai S R, Tamon H 2003 Carbon 41 1933

    [12]

    Paek S M, Yoo E, Honma I 2008 Nano Lett. 9 72

    [13]

    Wang G, Shen X, Yao J, Park J 2009 Carbon 47 2049

    [14]

    Lee J K, Smith K B, Hayner C M, Kung H H 2010 Chem. Commun. 46 2025

    [15]

    Mai Y J, Wang X L, Xiang J Y, Qiao Y Q, Zhang D, Gu C D, Tu J P 2011 Electrochim. Acta 56 2306

    [16]

    Zhao X, Hayner C M, Kung M C, Kung H H 2011 Adv. Energy Mater. 1 1079

    [17]

    Lee J K, Smith K B, Hayner C M, Kung H H 2010 Chem. Commun. 46 2025

    [18]

    Seol J H, Jo I, Moore A L, Lindsay L, Aitken Z H, Pettes M T, Shi L 2010 Sci. 328 213

    [19]

    Balandin A A, Ghosh S, Bao W, Calizo I, Teweldebrhan D, Miao F, Lau C N 2008 Nano Lett. 8 902

    [20]

    Yang P, Wang X L, Li P, Wang H, Zhang L Q, Xie F W 2012 Acta Phys. Sin. 61 76501 (in Chinese) [杨平, 王晓亮, 李培, 王欢, 张立强, 谢方伟2012 物理学报61 76501]

    [21]

    Yu W, Xie H, Li F, Zhao J, Zhang Z 2013 Appl. Phys. Lett. 103 141913

    [22]

    Kim J, Im H, Kim J M, Kim J 2012 J. Mater. Sci. 47 1418

    [23]

    Williams G, Seger B, Kamat P V 2008 ACS Nano 2 1487

    [24]

    Wang J, Wu W D, Shen J, Lu X P 1995 Physics 24 1 (in Chinese) [王珏, 吴卫东, 沈军, 陆献平1995 物理24 1]

    [25]

    Plimpton S 1995 J. Compu. Phys. 7 1

    [26]

    Tersoff J 1988 Phys. Rev. B 37 6991

    [27]

    Tersoff J 1989 Phys. Rev. B 39 5566

    [28]

    Tersoff J 1990 Phys. Rev. B 41 3248

    [29]

    Baskes M I 1999 Phys. Rev. Lett. 83 2592

    [30]

    Allen M P, Tildesley D J 1989 Computer simulation of liquids (London: Oxford university press) p233

    [31]

    Swope W C, Andersen H C, Berens P H, Wilson K R 1982 J. Chem. Phys. 76 637

    [32]

    Nosé S 1984 Mol. Phys. 52 255

    [33]

    Nosé S 1984 J. Chem. Phys. 81 511

    [34]

    Hoover W G 1985 Phys. Rev. A 31 1695

    [35]

    Schelling P K, Phillpot S R, Keblinski P 2002 Phys. Rev. B 65 144306

    [36]

    Che J, Çağin T, Deng W, Goddard Ⅲ W A 2000 J. Chem. Phys. 113 6888

    [37]

    Li J, Porter L, Yip S 1998 J. Nucl. Mater. 255 139

    [38]

    Ladd A J, Moran B, Hoover W G 1986 Phys. Rev. B 34 5058

    [39]

    Lee Y H, Biswas R, Soukoulis C M, Wang C Z, Chan C T, Ho K M 1991 Phys. Rev. B 43 6573

    [40]

    Volz S G, Chen G 2000 Phys. Rev. B 61 2651

    [41]

    Oligschleger C, Schö n J C 999 Phys. Rev. B 59 4125

    [42]

    Jund P, Jullien R 1999 Phys. Rev. B 59 13707

    [43]

    Berber S, Kwon Y K, Tomanek D 2000 Phys. Rev. Lett. 84 613

    [44]

    Muller-Plathe, 1999 Phys. Rev. E 59 4894

    [45]

    Huang K, Han R Q 1998 Solid State Physics (Beijing: Beijing University Press) p143 (in Chinese) [黄昆, 韩汝琦1998 固体物理学(北京大学出版社) 第143 页]

    [46]

    Wei Z Y, Bi K D, ChenY F 2010 Journal of Southeast University (Narural Science Edition) 40 306 (in Chinese)[魏志勇, 毕可东, 陈云飞2010 东南大学学报(自然科学版) 40 306]

    [47]

    Ghosh S, Callizo I, Teweldebrhan D, Pokatilov E P, Nika D L, Balandin A A, Lau C N 2008 Appl. Phys. Lett. 92 151911

    [48]

    Alexis R, Abramson, Chang-Lin T, Arun M 2002 J. Heat Transfer 124 963

    [49]

    Chen S, Wu Q, Mishra C, Kang J, Zhang H, Cho K, Ruoff R S 2012 Nat. Mater. 11 203

计量
  • 文章访问数:  4975
  • PDF下载量:  1536
  • 被引次数: 0
出版历程
  • 收稿日期:  2013-11-07
  • 修回日期:  2013-12-17
  • 刊出日期:  2014-04-05

硅功能化石墨烯热导率的分子动力学模拟

  • 1. 同济大学, 航空航天与力学学院, 上海 200091;
  • 2. 宁夏师范学院, 物理与信息技术学院, 固原 756000
    基金项目: 中央高校基本科研业务费专项基金、上海市自然科学基金(批准号:11ZR1439100)、宁夏高等学校科学研究项目(批准号:宁教高[2012]336)和宁夏师范学院创新团队项目(批准号:ZY201211)资助的课题.

摘要: 采用Tersoff势函数与Lennard-Jones势函数,结合速度形式的Verlet 算法和Fourier定律,对单层和两层硅功能化石墨烯沿长度方向的导热性能进行了正向非平衡态分子动力学模拟. 通过模拟发现,硅原子的加入改变了石墨烯声子的模式、平均自由程和移动速度,使得单层硅功能化石墨烯模型的热导率随着硅原子数目的增加而急剧地减小. 在300 K至1000 K温度变化范围内,单层硅功能化石墨烯的热导率呈下降趋势,具有明显的温度效应. 对双层硅功能化石墨烯而言,少量的硅原子嵌入,起到了提高热导率的作用,但当硅原子数目达到一定数量后,材料的导热性能下降.

English Abstract

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