-
空位缺陷石墨炔比完整石墨炔更贴近实际材料，而空位缺陷的多样性可导致更丰富的导热特性，因此模拟各种空位缺陷对热导率的影响显得尤为重要.采用非平衡分子动力学方法，通过在纳米带长度方向上施加周期性边界条件，基于AIREBO （adaptive intermolecular reactive empirical bond order）势函数描述碳-碳原子间的相互作用，模拟了300 K时单层石墨炔纳米带乙炔链上单空位缺陷和双空位缺陷以及苯环上单空位缺陷对其热导率的影响，利用Fourier定律计算热导率.模拟结果表明，对于几十纳米尺度范围内的石墨炔纳米带热导率，1）由于声子的散射集中和声子倒逆过程增强，与完美无缺陷的石墨炔纳米带相比，空位缺陷会导致石墨炔纳米带热导率的下降；2）由于声子态密度匹配程度高低的不同，相比于乙炔链上的空位缺陷，苯环的空位缺陷对石墨炔纳米带热导率影响更大，乙炔链上空位缺陷数量对石墨炔纳米带热导率的影响明显；3）由于尺寸效应问题，随着长度增加，石墨炔纳米带热导率会相应增大.本文的研究可为在一定尺度下进行石墨炔纳米带热导率的调控问题提供参考.
[1] Novoselov K S, Geim A K, Morozov S V 2004 J. Sci. 306 666
[2] Kim R, Datta S, Lundstrom M S 2009 J. Appl. Phys. 105 034506
[3] Berber S, Kwon Y K, Tomanek D 2000 J. Phys. Rev. Lett. 84 4613
[4] Ghosh S, Calizo I, Teweldebrhan D 2008 J. Appl. Phys. Lett. 92 151911
[5] Hu J, Ruan X, Chen Y P 2009 J. Nano Lett. 9 2730
[6] Guo Z, Zhang D, Gong X G 2009 J. Appl. Phys. Lett. 95 16310
[7] Baughman R H, Eckhardt H, Kertesz M 1987 J. Chem. Phys. 87 6687
[8] Li J, Porter L, Yip S 1998 J. Nucl. Mater. 255 139
[9] Zhang H, He X, Zhao M, Zhang M, Zhao L, Feng X 2012 J. Phys. Chem. C 116 16634
[10] Kou J, Zhou X, Chen Y, Lu H, Wu F, Fan J 2013 J. Chem. Phys. 139 064705
[11] WillIan J E, Liu H, Pawel K 2010 Appl. Phys. Lett. 96 203112
[12] Zhang Y Y, Pei Q X, Wang C M 2012 Comp. Mater. Sci. 65 406
[13] Ouyang T, Chen Y P, Liu L M, Xie Y, Wei X L, Zhong J X 2012 Phys. Rev. B 85 235436
[14] Zhang Y Y, Pei Q X, Wang C M 2012 Mater. Sci. 65 406
[15] Zhan H, Zhang Y, Bell J M, Mai Y W, Gu Y 2014 Carbon 77 416
[16] Ouyang T, Chen Y 2012 Phys. Rev. B 85 235436
[17] Liu Y, Hu C, Huang J, Sumpter B G, Qiao R 2015 J. Chem. Phys. 142 244703
[18] Liu Y, Huang J, Yang B, Sumpter B G, Qiao R 2014 Carbon 75 169
[19] Zhan H, Zhang Y, Bell J M, Mai Y W, Gu Y 2014 Carbon 77 416
[20] Wen Z H 2014 M. S. Dissertation (Hunan:Xiangtan University) (in Chinese)[温志宏 2014 硕士学位论文 (湖南:湘潭大学)]
[21] Stuart S J, Tutein A B, Harrison J A 2000 J. Chem. Phys. 112 6472
[22] Shenderova B, Stuart H, Sinnott N 2002 J. Phys:Condens. Matter 14 783
[23] Lu Y, Qian J 2016 Appl. Math. Mech. 37 9 (in Chinese)[鲁莹, 钱劲 2016 应用数学和力学 37 9]
[24] Liu H Y, Li Z 2015 J. Mater. Sci. Engin. 33 1 (in Chinese)[刘海洋, 李政 2015 材料科学与工程学报 33 1]
[25] Huang L Y, Han Q 2012 Sci. Sin.:Phys. Mech. Astron. 42 3 (in Chinese)[黄凌燕, 韩强 2012 中国科学:42 3]
[26] Hui Z X, He P F, Dai Y, Wu A H 2014 Acta Phys. Sin. 63 074401 (in Chinese)[惠治鑫, 贺鹏飞, 戴瑛, 吴艾辉 2014 物理学报 63 074401]
[27] Tang J J, Feng Y H, Li W, Cui L, Zhang X X 2013 Acta Phys. Sin. 62 226102 (in Chinese)[唐晶晶, 冯妍卉, 李威, 崔柳, 张欣欣 2013 物理学报 62 226102]
[28] Schelling P K, Phillpot S R, Keblinski P 2002 Phys. Rev. B 65 144306
[29] Che J,öaöin T, Deng W, Goddard W A Ⅲ 2000 J. Chem. Phys. 113 6888
[30] Mller-Plathe F 1999 Phys. Rev. E 59 4894
[31] Berber S, Kwon Y K, Tománek D 2000 Phys Rev Lett. 84 4613
[32] Rosenblum I, Adler J, Brandon S 1998 Comp. Mater. Sci. 12 9
[33] 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]
[34] Wei Z Y, Bi K D, Chen Y F 2010 J. Southeast University (Natural Science Edition) 40 306 (in Chinese)[魏志勇, 毕可东, 陈云飞 2010 东南大学学报 40 306]
[35] Yao C J, Wang X M, Li Y Y, Wang J 2013 J. Yangzhou University (Natural Science Edition) 16 22 (in Chinese)[姚承军, 汪晓明, 李莹莹, 王健 2013 扬州大学学报 16 22]
[36] Li W, Feng Y H, Zhang X X, Chen Y 2012 CIESC Journal 63 75 (in Chinese)[李威, 冯妍卉, 张欣欣, 陈阳 2012 化工学报 63 75]
[37] Guo Z X, Zhang D E, Gong X G 2009 J. Appl. Phys. Lett. 95 163103
[38] Alaghemandl M, Algaer E, Bohm M C, Mller-Plathe F 2009 J. Nanotechnology 20 115704
[39] Sho H, Takuma H, Takuma S, James E, Junichiro S 2013 International J. Heat and Mass Transfer 67 1024
[40] Ragesh C, Sarith P S 2013 Solid State Communications 73 1
[41] Rajabpour A, Allaei S M V, Kowsary F 2011 J. Appl. Phys. Lett. 99 051917
[42] Zhou W X, Chen K Q 2015 Carbon 85 24
-
[1] Novoselov K S, Geim A K, Morozov S V 2004 J. Sci. 306 666
[2] Kim R, Datta S, Lundstrom M S 2009 J. Appl. Phys. 105 034506
[3] Berber S, Kwon Y K, Tomanek D 2000 J. Phys. Rev. Lett. 84 4613
[4] Ghosh S, Calizo I, Teweldebrhan D 2008 J. Appl. Phys. Lett. 92 151911
[5] Hu J, Ruan X, Chen Y P 2009 J. Nano Lett. 9 2730
[6] Guo Z, Zhang D, Gong X G 2009 J. Appl. Phys. Lett. 95 16310
[7] Baughman R H, Eckhardt H, Kertesz M 1987 J. Chem. Phys. 87 6687
[8] Li J, Porter L, Yip S 1998 J. Nucl. Mater. 255 139
[9] Zhang H, He X, Zhao M, Zhang M, Zhao L, Feng X 2012 J. Phys. Chem. C 116 16634
[10] Kou J, Zhou X, Chen Y, Lu H, Wu F, Fan J 2013 J. Chem. Phys. 139 064705
[11] WillIan J E, Liu H, Pawel K 2010 Appl. Phys. Lett. 96 203112
[12] Zhang Y Y, Pei Q X, Wang C M 2012 Comp. Mater. Sci. 65 406
[13] Ouyang T, Chen Y P, Liu L M, Xie Y, Wei X L, Zhong J X 2012 Phys. Rev. B 85 235436
[14] Zhang Y Y, Pei Q X, Wang C M 2012 Mater. Sci. 65 406
[15] Zhan H, Zhang Y, Bell J M, Mai Y W, Gu Y 2014 Carbon 77 416
[16] Ouyang T, Chen Y 2012 Phys. Rev. B 85 235436
[17] Liu Y, Hu C, Huang J, Sumpter B G, Qiao R 2015 J. Chem. Phys. 142 244703
[18] Liu Y, Huang J, Yang B, Sumpter B G, Qiao R 2014 Carbon 75 169
[19] Zhan H, Zhang Y, Bell J M, Mai Y W, Gu Y 2014 Carbon 77 416
[20] Wen Z H 2014 M. S. Dissertation (Hunan:Xiangtan University) (in Chinese)[温志宏 2014 硕士学位论文 (湖南:湘潭大学)]
[21] Stuart S J, Tutein A B, Harrison J A 2000 J. Chem. Phys. 112 6472
[22] Shenderova B, Stuart H, Sinnott N 2002 J. Phys:Condens. Matter 14 783
[23] Lu Y, Qian J 2016 Appl. Math. Mech. 37 9 (in Chinese)[鲁莹, 钱劲 2016 应用数学和力学 37 9]
[24] Liu H Y, Li Z 2015 J. Mater. Sci. Engin. 33 1 (in Chinese)[刘海洋, 李政 2015 材料科学与工程学报 33 1]
[25] Huang L Y, Han Q 2012 Sci. Sin.:Phys. Mech. Astron. 42 3 (in Chinese)[黄凌燕, 韩强 2012 中国科学:42 3]
[26] Hui Z X, He P F, Dai Y, Wu A H 2014 Acta Phys. Sin. 63 074401 (in Chinese)[惠治鑫, 贺鹏飞, 戴瑛, 吴艾辉 2014 物理学报 63 074401]
[27] Tang J J, Feng Y H, Li W, Cui L, Zhang X X 2013 Acta Phys. Sin. 62 226102 (in Chinese)[唐晶晶, 冯妍卉, 李威, 崔柳, 张欣欣 2013 物理学报 62 226102]
[28] Schelling P K, Phillpot S R, Keblinski P 2002 Phys. Rev. B 65 144306
[29] Che J,öaöin T, Deng W, Goddard W A Ⅲ 2000 J. Chem. Phys. 113 6888
[30] Mller-Plathe F 1999 Phys. Rev. E 59 4894
[31] Berber S, Kwon Y K, Tománek D 2000 Phys Rev Lett. 84 4613
[32] Rosenblum I, Adler J, Brandon S 1998 Comp. Mater. Sci. 12 9
[33] 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]
[34] Wei Z Y, Bi K D, Chen Y F 2010 J. Southeast University (Natural Science Edition) 40 306 (in Chinese)[魏志勇, 毕可东, 陈云飞 2010 东南大学学报 40 306]
[35] Yao C J, Wang X M, Li Y Y, Wang J 2013 J. Yangzhou University (Natural Science Edition) 16 22 (in Chinese)[姚承军, 汪晓明, 李莹莹, 王健 2013 扬州大学学报 16 22]
[36] Li W, Feng Y H, Zhang X X, Chen Y 2012 CIESC Journal 63 75 (in Chinese)[李威, 冯妍卉, 张欣欣, 陈阳 2012 化工学报 63 75]
[37] Guo Z X, Zhang D E, Gong X G 2009 J. Appl. Phys. Lett. 95 163103
[38] Alaghemandl M, Algaer E, Bohm M C, Mller-Plathe F 2009 J. Nanotechnology 20 115704
[39] Sho H, Takuma H, Takuma S, James E, Junichiro S 2013 International J. Heat and Mass Transfer 67 1024
[40] Ragesh C, Sarith P S 2013 Solid State Communications 73 1
[41] Rajabpour A, Allaei S M V, Kowsary F 2011 J. Appl. Phys. Lett. 99 051917
[42] Zhou W X, Chen K Q 2015 Carbon 85 24
| 引用本文: |
|
| Citation: |
|
计量
- 文章访问数: 269
- PDF下载量: 194
- 被引次数: 0
下载: