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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.
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Keywords:
- amorphous silica /
- mechanical strength /
- water /
- molecular dynamics simulation
[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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[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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