Molecular Dynamics Simulation of Effects of Stretching and Compressing on Thermal Conductivity of Aligned Silicon Oxygen Chains
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Abstract
The effects of stretching and compressing on the thermal conductivity (TC) of silicon oxygen chain are studied by means of non-equilibrium molecular dynamics simulation. It is found that stretching can improve TC, and compressing may reduce the TC and can also increase the TC. This mechanism is explained based on the variation of phonon group velocity and the specific heat per volume with stretching and compressing. The distributions of bond angle and bond length under different normalized chain lengths are given. It is found that the bond length and bond angle in the skeleton chain would deviate from their original position. In addition, the phonon density of states (PDOSs) of silicon and oxygen atoms in the chains under different normalized chain lengths are analyzed. The overall trend is that the TC increases and the peaks of PDOSs move towards higher frequency with increasing stretch strain. -
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References
[1] Mao L, Zhao D, Zou X, Wang J H and Shi L Y 2017 Insul. Mater. 8 9 in Chinese %DOI: 10.16790/j.cnki.1009-9239.im.2017.08.002[2] Yang B C, Chen W Y, Zeng L and Hu Y D 2006 Annual Electronic Components Conference Xining, China 15–19 August 2006 p 111 in Chinese[3] Teng C C, Ma C C, Chiou K C and Lee T M 2012 Compos. Part B 43 265 doi: 10.1016/j.compositesb.2011.05.027}[4] Wang J B, Bao Y B, Li Q Y and Wu C F 2012 Acta Mater. Composit. Sin. 29 6 in Chinese[5] Lei H J, Wang M L and Gong W F 2006 Henan Chem. Industry 23 20 in Chinese doi: 10.3969/j.issn.1003-3467.2006.06.007}[6] Mu Q H, Feng S Y and Diao G Z 2007 Polym. Compos. 28 125 doi: 10.1002/pc.20276}[7] Gao B Z, Xu J Z, Peng J J, Kang F Y, Du H D, Li J, Chiang S W, Xu C J, Hu N and Ning X S 2015 Thermochim. Acta 614 1 doi: 10.1016/j.tca.2015.06.005}[8] Mou Q H, Feng W Y and Sun W Y 2008 China Patent No. 101284925A[9] Chen F 2008 China Patent No. 101168620A[10] Cao B Y, Kong J, Xu Y, Yung K L and Cai A 2013 Heat Transfer Eng. 34 131 doi: 10.1080/01457632.2013.703097}[11] Henry A and Chen G 2008 Phys. Rev. Lett. 101 235502 doi: 10.1103/PhysRevLett.101.235502}[12] Xu Y F, Kraemer D, Song B, Jiang Z, Zhou J W, Loomis J, Wang J J, Li M D, Ghasemi H, Huang X P, Li X B and Chen G 2019 Nat. Commun. 10 1 doi: 10.1038/s41467-018-07882-8}[13] Gao Y F and Meng Q Y 2010 Acta Metall. Sin. 46 1244 doi: 10.3724/SP.J.1037.2010.01244}[14] Lin Y P, Zhang M Y, Gao Y F, Mei L Y, Fu Y Z and Liu Y Q 2014 Acta Polym. Sin. 6 789[15] Wu J W, Tao Y, Chen C, Chen Y W and Chen Y F 2018 Southeast Univ. Engl. Ed. 34 43 doi: 10.3969/j.issn.1003-7985.2018.01.007}[16] Dong H K, Zhao D, Xu L, Li M B and Qi Y H 2018 J. Bohai Univ. 39 41 in Chinese %DOI: 10.13831/j.cnki.issn.1673-0569.2018.03.007[17] Zhang X L, Gong C Z and Wu G Q 2017 Rare Met. Mater. Eng. 46 370 doi: 10.1016/S1875-53721730096-6}[18] Tang K 2015 MS thesis Wuhan: Huazhong University of Science and Technology in Chinese[19] Wen J H 2014 MS thesis Xiangtan: Xiangtan University in Chinese[20] Gong T 2013 MS thesis Xiangtan: Xiangtan University in Chinese[21] Yuan K P, Zhang X L, Li L and Tang D W 2019 Phys. Chem. Chem. Phys. 21 468 doi: 10.1039/C8CP06414H}[22] Gao Y, Yang W and Xu B 2016 Carbon 96 513 doi: 10.1016/j.carbon.2015.09.102}[23] Feng X L, Li Z X and Guo Z Y 2001 J. Eng. Thermophys. 22 195[24] Elena A A and Florian M P 2012 Soft Mater. 10 42 doi: 10.1080/1539445X.2011.599699}[25] Terao T, Lussetti E and Florian M P 2007 Phys. Rev. E 75 057701 doi: 10.1103/PhysRevE.75.057701}[26] Ikeshoji T and Hafskjold B 1994 Mol. Phys. 81 251 doi: 10.1080/00268979400100171}[27] Wirnsberger P, Frenkel D and Dellago C 2015 J. Chem. Phys. 143 124104 doi: 10.1063/1.4931597}[28] Mark J E 1999 Polymer Data Handbook New York: Oxford University Press pp 417–424 doi: 10.1021/ja907879q}[29] Chen X K, Liu J, Xie Z X, Zhang Y, Deng Y X and Chen K Q 2018 Appl. Phys. Lett. 113 121906 doi: 10.1063/1.5053233}[30] Mao J H 2014 MS thesis Chongqing: Chongqing university in Chinese[31] Zhang M Y, Wang R H, Lin Y P, Li S M, Fu Y Z and Liu Y Q 2015 Polym. Mater. Sci. Eng. 31 68 in Chinese %DOI: 10.16865/j.cnki.1000-7555.2015.04.014[32] Luo T F, Esfarjani K, Shiomi J, Henry A and Chen G 2011 J. Appl. Phys. 109 074321 doi: 10.1063/1.3569862}[33] Sun H 1995 Macromolecules 28 701 doi: 10.1021/ma00107a006}[34] Sun H and Rigby D 1997 Spectrochim. Acta Part A 53 1301 doi: 10.1016/S1386-14259700013-9}[35] Sun H, Jin Z, Yang C W, Akkermans R L C, Robertson S H, Spenley N A, Miller S and Todd S M 2016 J. Mol. Model. 22 47 doi: 10.1007/s00894-016-2909-0}[36] Grønbechjensen N, Hayre N R and Farago O 2014 Comput. Phys. Commun. 185 524 doi: 10.1016/j.cpc.2013.10.006}[37] Schneider T and Stoll E 1978 Phys. Rev. B 17 1302 doi: 10.1103/PhysRevB.17.1302}[38] Fujino J I, Honda T and Yamashita H 3.0.CO;2-X}" target="_blank">1997 Heat. Transf-Jap Res. 26 435 doi: 10.1002/SICI1520-6556199726:7<435::AID-HTJ2>3.0.CO;2-X}CrossRef 1997 Heat. Transf-Jap Res. 26 435" target="_blank">Google Scholar
[39] Wu D, Cao X H, Chen S Z, Tang L M, Feng Y X, Chen K Q and Zhou W X 2019 J. Mater. Chem. A 7 19037 doi: 10.1039/C9TA04642A}[40] Li J K and Tian X F 2010 Chin. Phys. Lett. 27 036501 doi: 10.1088/0256-307X/27/3/036501}[41] Fan Y and Dames C 2013 Phys. Rev. B 87 035437 doi: 10.1103/PhysRevB.87.035437}[42] Kong L T 2011 Comput. Phys. Commun. 182 2201 doi: 10.1016/j.cpc.2011.04.019}[43] Kong L T, Bartels G, Campañá C, Denniston C and Müser M H 2009 Comput. Phys. Commun. 180 1004 doi: 10.1016/j.cpc.2008.12.035}[44] Wang S C, Liang X G, Xu X H and Ohara T 2009 J. Appl. Phys. 105 014316 doi: 10.1063/1.3063692} -
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