含有倾斜界面硅/锗超晶格的导热性能

刘英光; 任国梁; 郝将帅; 张静文; 薛新强

doi:10.7498/aps.70.20201807

摘要

采用非平衡分子动力学(NEMD)方法模拟含有倾斜界面的硅/锗(Si/Ge)超晶格在不同倾斜角、不同周期长度、不同样本长度和不同温度下的导热性能. 模拟结果表明, Si/Ge超晶格的热导率随着界面倾斜角的增加而非单调变化. 当周期长度为4—8原子层时, 界面倾斜角为45°的热导率比其他界面倾斜角时热导率增大了一个数量级, 且热导率随样本长度的增加而增加, 随温度的增加而减小. 然而当周期长度为20原子层时, 由于声子局域化的存在, 热导率对样本长度和温度的依赖性都较弱.

关键词:

Abstract

The non-equilibrium molecular dynamics (NEMD) method is used to study the thermal conductivities of Si/Ge superlattices with tilted interface under different period lengths, different sample lengths, and different temperatures. The simulation results are as follows. The thermal conductivity of Si/Ge superlattices varies nonmonotonically with the increase of interface angle: when the period length is 4–8 atomic layers, the thermal conductivity for the interface angle of 45° is one order of magnitude larger than those for other interface angles, and the thermal conductivity increases linearly with the sample length increasing and decreases with the temperature increasing. However, when the period length is 20 atomic layers, the thermal conductivity is weakly dependent on sample length and temperature due to the existence of phonon localization.

Keywords:

作者及机构信息

华北电力大学能源动力与机械工程学院, 保定　071003

通信作者: 刘英光, liuyingguang@ncepu.edu.cn

基金项目: 国家自然科学基金(批准号: 52076080)、河北省自然科学基金(批准号: E2020502011)和中央高校基本科研究业务费(批准号: 2020MS105)资助的课题

Authors and contacts

School of Energy, Power and Mechanical Engineering, North China Electric Power University, Baoding 071003, China

Corresponding author: Liu Ying-Guang, liuyingguang@ncepu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 52076080), the Natural Science Foundation of Hebei Province, China (Grant No. E2020502011), and the Fundamental Research Fund for the Central Universities, China (Grant No. 2020MS105)

文章全文

参考文献

[1]	张玉, 吴立华, 曾李骄开, 刘叶烽, 张继业, 邢娟娟, 骆军 2016 物理学报 65 107201 Google Scholar Zhang Y, Wu L H, Zengli J K, Liu Y F, Zhang J Y, Xing J J, Luo J 2016 Acta. Phys. Sin. 65 107201 Google Scholar
[2]	张程宾, 程启坤, 陈永平 2014 物理学报 63 236601 Google Scholar Zhang C B, Cheng Q K, Chen Y P 2014 Acta. Phys. Sin. 63 236601 Google Scholar
[3]	Chen Z Y, Wang R F, Wang G Y, Zhou X Y, Wang Z S, Yin C, Hu Q, Zhou B Q, Tang J, Ang R 2018 Chin. Phys. B 27 47202 Google Scholar
[4]	Wang K X, Wang J W, Li Y, Zou T, Wang X H, Li J B, Cao Z, Shi W J, Xinba Yaer 2018 Chin. Phys. B 27 48401 Google Scholar
[5]	Xu X, Zhou J, Chen J 2020 Adv. Funct. Mater 30 1904704 Google Scholar
[6]	Zhang Z W, Ouyang Y L, Cheng Y, Chen J, Li N B, Zhang G 2020 Phys. Rep.-Rev. Sec. Phys. Lett. 860 1
[7]	惠治鑫, 贺鹏飞, 戴瑛, 吴艾辉 2014 物理学报 63 074401 Google Scholar Hui Z X, He P F, Dai Y, Wu A H 2014 Acta. Phys. Sin. 63 074401 Google Scholar
[8]	Yang R, Chen G 2004 Phys. Rev. B 69 195316 Google Scholar
[9]	Chen G 1998 Phys. Rev. B 57 14958 Google Scholar
[10]	Hu M, Poulikakos D 2012 Nano Lett. 12 5487 Google Scholar
[11]	Juntunen T, Vänskä O, Tittonen I 2019 Phys. Rev. Lett. 122 105901 Google Scholar
[12]	Xiong R, Yang C, Wang Q, Zhang Y, Li X 2019 Int. J. Thermophys. 40 86 Google Scholar
[13]	Garg J, Bonini N, Marzari N 2011 Nano Lett. 11 5135 Google Scholar
[14]	Luckyanova M N, Garg J, Esfarjani K, Jandl A, Bulsara M T, Schmidt A J, Minnich A J, Chen S, Dresselhaus M S, Ren Z F, Fitzgerald E A, Chen G 2012 Science 338 936 Google Scholar
[15]	Cheaito R, Polanco C A, Addamane S, Zhang J, Ghosh A W, Balakrishnan G, Hopkins P E 2018 Phys. Rev. B 97 085306 Google Scholar
[16]	Tian Z, Esfarjani K, Chen G 2014 Phys. Rev. B 89 235307 Google Scholar
[17]	Tian Z, Esfarjani K, Chen G 2012 Phys. Rev. B 86 235304 Google Scholar
[18]	Garg J, Chen G 2013 Phys. Rev. B 87 93
[19]	Elapolu M S R, Tabarraei A 2018 Comput. Mater. Sci. 144 161 Google Scholar
[20]	刘英光, 边永庆, 韩中合 2020 物理学报 69 033101 Google Scholar Liu Y G, Bian Y Q, Han Z H 2020 Acta. Phys. Sin. 69 033101 Google Scholar
[21]	Fujii S, Yokoi T, Yoshiya M 2019 Acta Mater. 171 154 Google Scholar
[22]	Bagri A, Kim S P, Ruoff R S, Shenoy V B 2011 Nano Lett. 11 3917 Google Scholar
[23]	Tan M, Hao Y, Deng Y, Yan D, Wu Z 2018 Sci Rep 8 6384 Google Scholar
[24]	Schelling P K, Phillpot S R, Keblinski P 2002 Phys. Rev. B 65 144306 Google Scholar
[25]	Plimpton S 1995 J. Comput. Phys. 117 1 Google Scholar
[26]	Dickey J M, Paskin A 1969 Phys. Rev. 188 1407 Google Scholar
[27]	Chen J, Zhang G, Li B 2010 Nano Lett. 10 3978 Google Scholar
[28]	Zhang Z, Chen Y, Xie Y, Zhang S 2016 Appl. Therm. Eng. 102 1075 Google Scholar
[29]	Zhang Z W, Hu S Q, Xi Q, Nakayama T, Volz S, Chen J, Li B W 2020 Phys. Rev. B 101 081402 6
[30]	Liang T, Zhou M, Zhang P, Yuan P, Yang D 2020 Int. J. Heat Mass Transfer 151 119395 Google Scholar
[31]	Liu Q, Luo H, Wang L, Shen S 2017 J. Phys. D-Appl. Phys. 50 065108 Google Scholar
[32]	Ma Y L, Zhang Z W, Chen J G, Saaskilahti K, Volz S, Chen J 2018 Carbon 135 263 Google Scholar
[33]	Sääskilahti K, Oksanen J, Tulkki J, Volz S 2014 Phys. Rev. B 90 134312 Google Scholar
[34]	Sääskilahti K, Oksanen J, Tulkki J, Volz S 2016 Phys. Rev. E 93 052141 Google Scholar
[35]	Hu S Q, Zhang Z W, Jiang P F, Ren W J, Yu C Q, Shiomi J, Chen J 2019 Nanoscale 11 11839 Google Scholar
[36]	Hu S Q, Zhang Z W, Jiang P F, Chen J, Volz S, Nomura M, Li B W 2018 J. Phys. Chem. Lett. 9 3959 Google Scholar
[37]	Zhang Z W, Hu S Q, Nakayama T, Chen J, Li B W 2018 Carbon 139 289 Google Scholar

施引文献

图 1 NEMD 模拟计算热性质的示意图

Fig. 1. Schematic diagram of the NEMD model for calculating the thermal properties.

下载: 全尺寸图片幻灯片

图 2 周期长度为20原子层厚度时不同界面倾斜角的示意图

Fig. 2. Schematic diagram of different tilted interface angles with the period length of 20 atomic layers.

下载: 全尺寸图片幻灯片

图 3 不同周期长度下热导率与倾斜角的关系

Fig. 3. The relationship between thermal conductivity and tilted angle as the different period length.

下载: 全尺寸图片幻灯片

图 4 不同周期长度Si/Ge超晶格的声子态密度

Fig. 4. The PDOS of Si/Ge superlattices with different period lengths.

下载: 全尺寸图片幻灯片

图 5 倾斜角度为45º时4_Si × 4_Ge和10_Si × 10_Ge超晶格的频谱热导

Fig. 5. Spectral thermal conductance of 4_Si × 4_Ge and 10_Si × 10_Ge superlattices at the tilt angle of 45°.

下载: 全尺寸图片幻灯片

图 6 不同倾斜角下Si/Ge超晶格的声子态密度

Fig. 6. The PDOS of Si/Ge superlattices with different tilted angle.

下载: 全尺寸图片幻灯片

图 7 Si/Ge超晶格热导率与样本长度的关系

Fig. 7. Thermal conductivity of Si/Ge superlattice vs. sample total length.

下载: 全尺寸图片幻灯片

图 8 Si/Ge超晶格热导率与温度的关系

Fig. 8. Temperature dependent thermal conductivity of Si/Ge superlattice.

下载: 全尺寸图片幻灯片

图 9 (a)不同周期长度时的声子参与率; (b)不同样本长度的声子参与率

Fig. 9. (a)The participation ratio of superlattices with different period length; (b) the participation ratio of superlattices with different sample length.

下载: 全尺寸图片幻灯片

[1]	张玉, 吴立华, 曾李骄开, 刘叶烽, 张继业, 邢娟娟, 骆军 2016 物理学报 65 107201 Google Scholar Zhang Y, Wu L H, Zengli J K, Liu Y F, Zhang J Y, Xing J J, Luo J 2016 Acta. Phys. Sin. 65 107201 Google Scholar
[2]	张程宾, 程启坤, 陈永平 2014 物理学报 63 236601 Google Scholar Zhang C B, Cheng Q K, Chen Y P 2014 Acta. Phys. Sin. 63 236601 Google Scholar
[3]	Chen Z Y, Wang R F, Wang G Y, Zhou X Y, Wang Z S, Yin C, Hu Q, Zhou B Q, Tang J, Ang R 2018 Chin. Phys. B 27 47202 Google Scholar
[4]	Wang K X, Wang J W, Li Y, Zou T, Wang X H, Li J B, Cao Z, Shi W J, Xinba Yaer 2018 Chin. Phys. B 27 48401 Google Scholar
[5]	Xu X, Zhou J, Chen J 2020 Adv. Funct. Mater 30 1904704 Google Scholar
[6]	Zhang Z W, Ouyang Y L, Cheng Y, Chen J, Li N B, Zhang G 2020 Phys. Rep.-Rev. Sec. Phys. Lett. 860 1
[7]	惠治鑫, 贺鹏飞, 戴瑛, 吴艾辉 2014 物理学报 63 074401 Google Scholar Hui Z X, He P F, Dai Y, Wu A H 2014 Acta. Phys. Sin. 63 074401 Google Scholar
[8]	Yang R, Chen G 2004 Phys. Rev. B 69 195316 Google Scholar
[9]	Chen G 1998 Phys. Rev. B 57 14958 Google Scholar
[10]	Hu M, Poulikakos D 2012 Nano Lett. 12 5487 Google Scholar
[11]	Juntunen T, Vänskä O, Tittonen I 2019 Phys. Rev. Lett. 122 105901 Google Scholar
[12]	Xiong R, Yang C, Wang Q, Zhang Y, Li X 2019 Int. J. Thermophys. 40 86 Google Scholar
[13]	Garg J, Bonini N, Marzari N 2011 Nano Lett. 11 5135 Google Scholar
[14]	Luckyanova M N, Garg J, Esfarjani K, Jandl A, Bulsara M T, Schmidt A J, Minnich A J, Chen S, Dresselhaus M S, Ren Z F, Fitzgerald E A, Chen G 2012 Science 338 936 Google Scholar
[15]	Cheaito R, Polanco C A, Addamane S, Zhang J, Ghosh A W, Balakrishnan G, Hopkins P E 2018 Phys. Rev. B 97 085306 Google Scholar
[16]	Tian Z, Esfarjani K, Chen G 2014 Phys. Rev. B 89 235307 Google Scholar
[17]	Tian Z, Esfarjani K, Chen G 2012 Phys. Rev. B 86 235304 Google Scholar
[18]	Garg J, Chen G 2013 Phys. Rev. B 87 93
[19]	Elapolu M S R, Tabarraei A 2018 Comput. Mater. Sci. 144 161 Google Scholar
[20]	刘英光, 边永庆, 韩中合 2020 物理学报 69 033101 Google Scholar Liu Y G, Bian Y Q, Han Z H 2020 Acta. Phys. Sin. 69 033101 Google Scholar
[21]	Fujii S, Yokoi T, Yoshiya M 2019 Acta Mater. 171 154 Google Scholar
[22]	Bagri A, Kim S P, Ruoff R S, Shenoy V B 2011 Nano Lett. 11 3917 Google Scholar
[23]	Tan M, Hao Y, Deng Y, Yan D, Wu Z 2018 Sci Rep 8 6384 Google Scholar
[24]	Schelling P K, Phillpot S R, Keblinski P 2002 Phys. Rev. B 65 144306 Google Scholar
[25]	Plimpton S 1995 J. Comput. Phys. 117 1 Google Scholar
[26]	Dickey J M, Paskin A 1969 Phys. Rev. 188 1407 Google Scholar
[27]	Chen J, Zhang G, Li B 2010 Nano Lett. 10 3978 Google Scholar
[28]	Zhang Z, Chen Y, Xie Y, Zhang S 2016 Appl. Therm. Eng. 102 1075 Google Scholar
[29]	Zhang Z W, Hu S Q, Xi Q, Nakayama T, Volz S, Chen J, Li B W 2020 Phys. Rev. B 101 081402 6
[30]	Liang T, Zhou M, Zhang P, Yuan P, Yang D 2020 Int. J. Heat Mass Transfer 151 119395 Google Scholar
[31]	Liu Q, Luo H, Wang L, Shen S 2017 J. Phys. D-Appl. Phys. 50 065108 Google Scholar
[32]	Ma Y L, Zhang Z W, Chen J G, Saaskilahti K, Volz S, Chen J 2018 Carbon 135 263 Google Scholar
[33]	Sääskilahti K, Oksanen J, Tulkki J, Volz S 2014 Phys. Rev. B 90 134312 Google Scholar
[34]	Sääskilahti K, Oksanen J, Tulkki J, Volz S 2016 Phys. Rev. E 93 052141 Google Scholar
[35]	Hu S Q, Zhang Z W, Jiang P F, Ren W J, Yu C Q, Shiomi J, Chen J 2019 Nanoscale 11 11839 Google Scholar
[36]	Hu S Q, Zhang Z W, Jiang P F, Chen J, Volz S, Nomura M, Li B W 2018 J. Phys. Chem. Lett. 9 3959 Google Scholar
[37]	Zhang Z W, Hu S Q, Nakayama T, Chen J, Li B W 2018 Carbon 139 289 Google Scholar

计量

文章访问数: 6686
PDF下载量: 127
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板

含有倾斜界面硅/锗超晶格的导热性能