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针对文献中单层二硫化钼力学性能随温度变化趋势的不明确,本文基于Stillinger-Weber(SW)原子间势函数,采用经典分子动力学方法对单层二硫化钼在不同热力学温度下(1-800 K)的力学行为进行了单轴拉伸模拟,研究温度和手性对其力学性能的影响. 结果表明:单层二硫化钼的杨氏模量、抗拉强度、拉伸极限应变等力学性能均随温度的升高而显著减小;单层二硫化钼的杨氏模量和抗拉强度存在明显的手性效应,而不同手性方向的拉伸极限应变差别不大,可以忽略;温度低于800 K时,不同手性二硫化钼断裂之前受拉加载和卸载均没有明显的相变发生;温度在1 K时,沿锯齿方向受拉的单层二硫化钼在极限强度附近会有明显的局部相变发生,且卸载时相变结构能保持稳定. 本文也测量出单层二硫化钼在温度1-800 K下沿扶手和锯齿方向的线膨胀系数.
[1] Savan A, Pflger E, Voumard P, Schrer A, Simmonds M 2000 Lubr. Sci. 12 185
[2] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147
[3] Yin Z, Li H, Li H, Jiang L, Shi Y, Sun Y, Lu G, Zhang Q, Chen X, Zhang H 2011 ACS Nano 6 74
[4] Lee J, Wang Z, He K, Shan J, Feng P X L 2013 ACS Nano 7 6086
[5] Zhang P, Ma L, Fan F, Zeng Z, Peng C, Loya P E, Liu Z, Gong Y, Zhang J, Zhang X 2014 Nat. Commun. 5
[6] Gan Y, Zhao H 2014 Phys. Lett. A 378 2910
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[12] Castellanos-Gomez A, Poot M, Steele G A, van der Zant H S, Agrat N, Rubio-Bollinger G 2012 Nanoscale Res. Lett. 7 1
[13] Jiang J W, Park H S, Rabczuk T 2013 J. Appl. Phys. 114 064307
[14] Xiong S, Cao G 2015 Nanotechnology 26 185705
[15] Jiang J W, Park H S 2014 Appl. Phys. Lett. 105 033108
[16] Zhao J, Jiang J W, Rabczuk T 2013 Appl. Phys. Lett. 103 231913
[17] Gamboa A, Vignoles G L, Leyssale J M 2015 Carbon 89 176
[18] Li M L, Lin F, Chen Y 2013 Acta Phys. Sin. 62 016102 (in Chinese) [李明林, 林凡, 陈越 2013 物理学报 62 016102]
[19] Shang F L, Guo X C, BeiCun L H, MeiYe Y C 2010 Advances in Mechanics 40 263 (in Chinese) [尚福林, 郭显聪, 北村隆行, 梅野宜崇 2010 力学进展 40 263]
[20] Li M L, Wan Y L, Tu L P, Yang Y C, Lou J 2016 Nanoscale Res. Lett. 11 155
[21] Wang W, Li S, Min J, Yi C, Zhan Y, Li M L 2014 Nanoscale Res. Lett. 9 41
[22] Jiang J W 2015 Nanotechnology 26 315706
[23] Plimpton S 1995 J. Comput. Phys. 117 1
[24] Humphrey W, Dalke A, Schulten K 1996 J. Mol. Graphics 14 33
[25] Han T W, He P F, Wang J, Wu A H 2009 J. Tongji University(Natural Science) 37 1638 (in Chinese) [韩同伟, 贺鹏飞, 王健, 吴艾辉 2009 同济大学学报: 自然科学版 37 1638]
[26] Liu T, Liu M S 2014 Materials For Mechanical Engineering 38 73 (in Chinese) [刘彤, 刘敏珊 2014 机械工程材料 38 73]
[27] El-Mahalawy S, Evans B 1976 J. Appl. Crystallogr. 9 403
[28] Zhao J, Kou L, Jiang J W, Rabczuk T 2014 Nanotechnology 25 295701
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[1] Savan A, Pflger E, Voumard P, Schrer A, Simmonds M 2000 Lubr. Sci. 12 185
[2] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147
[3] Yin Z, Li H, Li H, Jiang L, Shi Y, Sun Y, Lu G, Zhang Q, Chen X, Zhang H 2011 ACS Nano 6 74
[4] Lee J, Wang Z, He K, Shan J, Feng P X L 2013 ACS Nano 7 6086
[5] Zhang P, Ma L, Fan F, Zeng Z, Peng C, Loya P E, Liu Z, Gong Y, Zhang J, Zhang X 2014 Nat. Commun. 5
[6] Gan Y, Zhao H 2014 Phys. Lett. A 378 2910
[7] Li T 2012 Phys. Rev. B 85 235407
[8] Yue Q, Kang J, Shao Z, Zhang X, Chang S, Wang G, Qin S, Li J 2012 Phys. Lett. A 376 1166
[9] Peng Y, Meng Z, Zhong C, Lu J, Yu W, Jia Y, Qian Y 2001 Chem. Lett. 772
[10] Bertolazzi S, Brivio J, Kis A 2011 ACS Nano 5 9703
[11] Cooper R C, Lee C, Marianetti C A, Wei X, Hone J, Kysar J W 2013 Phys. Rev. B 87 035423
[12] Castellanos-Gomez A, Poot M, Steele G A, van der Zant H S, Agrat N, Rubio-Bollinger G 2012 Nanoscale Res. Lett. 7 1
[13] Jiang J W, Park H S, Rabczuk T 2013 J. Appl. Phys. 114 064307
[14] Xiong S, Cao G 2015 Nanotechnology 26 185705
[15] Jiang J W, Park H S 2014 Appl. Phys. Lett. 105 033108
[16] Zhao J, Jiang J W, Rabczuk T 2013 Appl. Phys. Lett. 103 231913
[17] Gamboa A, Vignoles G L, Leyssale J M 2015 Carbon 89 176
[18] Li M L, Lin F, Chen Y 2013 Acta Phys. Sin. 62 016102 (in Chinese) [李明林, 林凡, 陈越 2013 物理学报 62 016102]
[19] Shang F L, Guo X C, BeiCun L H, MeiYe Y C 2010 Advances in Mechanics 40 263 (in Chinese) [尚福林, 郭显聪, 北村隆行, 梅野宜崇 2010 力学进展 40 263]
[20] Li M L, Wan Y L, Tu L P, Yang Y C, Lou J 2016 Nanoscale Res. Lett. 11 155
[21] Wang W, Li S, Min J, Yi C, Zhan Y, Li M L 2014 Nanoscale Res. Lett. 9 41
[22] Jiang J W 2015 Nanotechnology 26 315706
[23] Plimpton S 1995 J. Comput. Phys. 117 1
[24] Humphrey W, Dalke A, Schulten K 1996 J. Mol. Graphics 14 33
[25] Han T W, He P F, Wang J, Wu A H 2009 J. Tongji University(Natural Science) 37 1638 (in Chinese) [韩同伟, 贺鹏飞, 王健, 吴艾辉 2009 同济大学学报: 自然科学版 37 1638]
[26] Liu T, Liu M S 2014 Materials For Mechanical Engineering 38 73 (in Chinese) [刘彤, 刘敏珊 2014 机械工程材料 38 73]
[27] El-Mahalawy S, Evans B 1976 J. Appl. Crystallogr. 9 403
[28] Zhao J, Kou L, Jiang J W, Rabczuk T 2014 Nanotechnology 25 295701
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