水对无定形SiO2拉伸特性影响的反应分子动力学模拟

张云安; 陶俊勇; 陈循; 刘彬

doi:10.7498/aps.62.246801

摘要

潮湿对SiO2的强度有重要影响. 采用反应场分子动力学模拟方法，研究液态水对无定形SiO2 （a-SiO2）准静态拉伸特性的影响. 准静态拉伸模拟的结果表明，在干燥条件下，a-SiO2的拉伸强度为9.4 GPa，而在含液态水时则下降为4.7 GPa，表明液态水使得a-SiO2拉伸强度发生显著下降. 根据应力-应变曲线分析可知，干燥条件下a-SiO2结构的刚度随着拉伸应变的增加保持稳定，而含液态水的a-SiO2刚度随着拉伸应变的增加而逐步降低，并且应变为16%–20%时的应力-应变曲线类似于金属的屈服现象. 通过对拉伸过程的原子图像分析可知，含液态水a-SiO2的拉伸过程并没有发生塑性变形，而是因为应力增大加速了水解反应，使得应力-应变曲线表现出上述塑性现象.

关键词:

Abstract

Humidity has an important influence on the strength of the silica (SiO2). We examine the influence of liquid water on the tensile properties of amorphous silica (a-SiO2) using reactive molecular dynamics simulation. The results of the quasi-static tension show that liquid water reduces the tensile strength of a-SiO2 significantly. The tensile strength of dry a-SiO2 is 9.4 GPa while the tensile strength of a-SiO2 in the presence of liquid water is only 4.7 GPa. The strain-stress curve of dry a-SiO2 indicates that the stiffness of the a-SiO2 structure becomes stable with the increase of strain. On the other hand, the stiffness of the a-SiO2 with liquid water is gradually reduced with the increase of tensile strain. Moreover, the strain-stress curve of a-SiO2 in a strain range of 16% to 20% in the presence of liquid water is similar to the yielding phenomenon of plastic metal. The snapshots of the a-SiO2 in the presence of liquid water during the tension show that no plastic deformation is observed. We propose that the stress-enhanced hydrolysis releases part of the stress for the rupture of the Si–O bonds, so that the stiffness of the a-SiO2 in the presence of liquid water decreases with the increase of strain.

Keywords:

作者及机构信息

1.
国防科学技术大学机电工程与自动化学院, 国防科学技术大学装备综合保障技术重点实验室, 长沙 410073

基金项目: 国家自然科学基金（批准号：51175503）资助的课题.

Authors and contacts

1.
Science and Technology on Integrated Logistics Support Laboratory, College of Mechatonics Engineering and Automation, National University of Defense Technology, National University of Defense Technology, Changsha 410073, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51175503).

参考文献

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施引文献

[1]	Ning D, Dong X Y, Li Y G, Dong X Y, Huang B C, Sun J J, L K C, L F Y 2001 Acta Opt. Sin. 21 1417 (in Chinese) [宁鼎, 董孝义, 李乙钢, 董新永, 黄榜才, 孙建军, 吕可诚, 吕福云 2001 光学学报 21 1417]
[2]	Wu G M, Wang J, Shen J, Yang T H, Zhang Q Y, Zhou B, Deng Z S, Fan B, Zhou D P, Zhang F S 2001 Acta Phys. Sin. 50 175 (in Chinese) [吴广明, 王珏, 沈军, 杨天河, 张勤远, 周斌, 邓忠生, 范滨, 周东平, 张凤山 2001 50 175]
[3]	Yu H H, Wu H B, Li X P, Zhu Y Z, Jiang D S 2001 Acta Phys. Chim. Sin. 17 1057 (in Chinese) [余海湖, 伍宏标, 李小甫, 朱云洲, 姜德生 2001 物理化学学报 17 1057]
[4]	Ciccotti M 2009 J. Phys. D 42 214006
[5]	Freiman S W, Wiederhorn S M, Mecholsky J J 2009 J. Am. Ceram. Soc. 92 1371
[6]	Wiederhorn S M 1967 J. Am. Ceram. Soc. 50 407
[7]	Michalske T A, Freiman S W 1982 Nature 295 511
[8]	Michalske T A, Freiman S W 1983 J. Am. Ceram. Soc. 66 284
[9]	Lindsay C G, White G S, Freiman S W, Wong-Ng W 1994 J. Am. Ceram. Soc. 77 2179
[10]	Del Bene J E, Runge K, Bartlett R 2003 J. Comput. Mater. Sci. 27 102
[11]	Taylor D E, Runge K, Bartlett R 2005 J. Mol. Phys. 103 2019
[12]	Cao C, He Y, Torras J, Deumens E, Trickey S B, Cheng H P 2007 J. Chem. Phys. 126 211101
[13]	de Leeuw N H, Du Z M, Li J, Yip S, Zhu T 2003 Nano Lett. 3 1347
[14]	Gy R 2003 J. Non-Cryst. Solids 316 1
[15]	Hirao K, Tomozawa M 1987 J. Am. Ceram. Soc. 70 43
[16]	Silva E, Li J, Liao D, Subramanian S, Zhu T, Yip S 2006 J. Comput. Aided Mater. Des. 13 135
[17]	van Duin A C T, Dasgupta S, Lorant F, Goddard W A 2001 J. Phys. Chem. A 105 9396
[18]	van Duin A C T, Strachan A, Stewman S, Zhang Q, Xu X, Goddard W A 2003 J. Phys. Chem. A 107 3803
[19]	Zhou T T, Shi Y D, Huang F L 2012 Acta Phys. Chim. Sin. 28 2605 (in Chinese) [周婷婷, 石一丁, 黄风雷 2012 物理化学学报 28 2605]
[20]	Quenneville J, Taylor R S, van Duin A C T 2010 J. Phys. Chem. C 114 18894
[21]	Fogarty J C, Aktulga H M, Grama A Y, van Duin A C T, Pandit S A 2010 J. Chem. Phys. 132 174704
[22]	Pedone A, Malavasi G, Menziani M C, Segre U, Cormack A N 2008 Chem. Mater. 20 4356
[23]	Plimpton S 1995 J. Comput. Phys. 117 1
[24]	Aktulga H M, Fogarty J C, Pandit S A, Grama A Y 2012 Parallel Comput. 38 245
[25]	Verlet L 1967 Phys. Rev. 159 98
[26]	Hoover W G 1985 Phys. Rev. A 31 1695
[27]	Rappé A K, Goddard W A 1991 J. Chem. Phys. 95 3358
[28]	Vashishta P, Kalia R K, Rino J P, Ebbsjö I 1990 Phys. Rev. B 41 12197
[29]	Vollmayr K, Kob W, Binder K 1996 Phys. Rev. B 54 15808
[30]	Mozzi R L, Warren B E 1969 J. Appl. Crystallogr. 2 164
[31]	Da Silva J R G, Pinatti D G, Anderson C E, Rudee M L 1975 Philos. Mag. 31 713
[32]	Sprik M, Hutter J, Parrinello M 1996 J. Chem. Phys. 105 1142
[33]	Clough S A, Beers Y, Klein G P, Rothman L S 1973 J. Chem. Phys. 59 2254
[34]	Soper A K 1994 J. Chem. Phys. 101 6888
[35]	Brambilla G, Payne D N 2009 Nano Lett. 9 831
[36]	Frenkel J Z 1926 Physica 37 572
[37]	Hatty V, Kahn H, Heuer A H 2008 J. Microelectromech. Syst. 17 943
[38]	Tsuchiya T, Inoue A, Sakata J 2000 Sens. Actuators. A 82 286
[39]	Sadananda K, Vasudevan A K 2011 Metall. Mater. Trans. A 42A 279
[40]	Zhu T, Li J, Lin X, Yip S 2005 J. Mech. Phys. Solids 53 1597
[41]	Tang J Y, Chen L L, Song J 2009 Nanotech. Precis. Eng. 7 173 (in Chinese) [唐洁影, 陈龙龙, 宋竞 2009 纳米技术与精密工程 7 173]
[42]	Muhlstein C L, Ritchie R O 2003 Int. J. Fract. 120 449
[43]	Guo Y Q, Huang R, Song J, Wang X, Song C, Zhang Y X 2012 Chin. Phys. B 21 066106
[44]	Huang C L, Feng Y H, Zhang X X, Li W, Yang M, Li J 2012 Acta Phys. Sin. 61 154402 (in Chinese) [黄丛亮, 冯妍卉, 张欣欣, 李威, 杨穆, 李静2012 61 154402]
[45]	Elwenspoek M, Jansen H V 2004 Silicon Micromaching (Cambridge: Cambridge University Press) p55

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