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采用嵌入原子势的分子动力学模拟方法, 研究了5 × 109 s–1应变率下, 温度效应对单晶铁中孔洞成核与生长的影响, 并对NAG (nucleation and growth)模型在单晶铁中的适用性进行了探讨. 结果表明: 随着温度的升高, 单晶铁的抗拉强度峰值降低, 1100 K温度下单晶铁抗拉强度峰值比100 K温度下降低了35.9%. 在100—700 K温度下, 拉应力时程曲线表现出双峰值特点, 分析表明, 第一峰值是由于拉应力升高引起内部结构发生相变而产生, 第二峰值则是因发生孔洞成核与生长而产生; 900—1100 K温度下, 拉应力时程曲线表现为单峰值, 孔洞成核与生长是拉应力下降的主要原因. 分析发现, 孔洞在高温下更容易成核, 高应变率下单晶铁中孔洞成核与生长和NAG模型有较好的符合度, 单晶铁中孔洞成核阈值与生长阈值都远高于低碳钢, 并且孔洞成核阈值与生长阈值随着温度的升高而逐渐降低. 研究结果可为建立高应变率下金属材料动态损伤演化模型提供借鉴.In this work, we investigate the triaxial deformation of single crystal iron at a strain rate of 5 × 10–9 s–1 by using molecular dynamics simulation through the embedded atomic method, and thus study the temperature effect on the void nucleation and growth, and we also discuss the applicability of nucleation and growth (NAG) model in single crystal iron. The molecular dynamics model size is 28.55 nm × 28.55 nm × 28.55 nm and contains 2 × 106 atoms. The results show that the maximum tensile stress of single crystal iron decreases with temperature increasing. The maximum tensile stress reduces 35.9% when temperature rises from 100 K to 1100 K. We find that at 100−700 K temperatures, there are two peaks in the tensile stress-time profile. To ascertain the origin of the double-peak in the stress-time profile, we compute the void volume fraction evolution. In addition, we conduct the dislocation analysis, radial distribution function analysis and common neighbor analysis. The analysis results show that the relaxation of tensile stress in the first peak of stress-time profile takes place through the structural change and the body-centered cubic crystal structure transforming into face-centered cubic crystal structure, hexagonal close packed crystal structure and other structures. We find that there are no voids’ nucleation in the first peak of stress-time profile. The second-peak of stress-time profile proceeds through the nucleation and growth of voids. And the rapid increase of the void volume fraction corresponds to the rapid decline of the tensile stress. The void volume evolution can be divided into three stages. With the increase of temperature, the double peak characteristic of the tensile stress-time profile disappears at 900−1100 K. While at 900−1100 K the nucleation and growth of voids are the only way to release the built-up stress. It is shown that the nucleation and growth of voids are more preferred at high temperature than at low temperature. The nucleation and growth of voids in single iron under high strain rate follow the NAG model. We calculate the best-fit NAG parameters at 100−1100 K, and analyze the sensitivity of NAG parameters to temperature. It is shown that the nucleation and growth threshold of the single crystal iron are much higher than those of mild steel. The results can be useful for developing the fracture models of iron at high strain rate to describe the dynamic damage on a continuum length scale.
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Keywords:
- single crystal iron /
- void nucleation and growth /
- temperature effect /
- molecular dynamics
[1] 朱建士, 胡晓棉, 王裴, 陈军, 许爱国 2010 力学进展 40 400
Google Scholar
Zhu J S, Hu X M, Wang P, Chen J, Xu A G 2010 Adv. Mech. 40 400
Google Scholar
[2] Remington T P, Hahn E N, Zhao S, Flanagan R, Mertens J C E, Sabbaghianrad S, Langdon T G, Wehrenberg C E, Maddox B R, Swift D C, Remington B A, Chawla N, Meyers M A 2018 Acta Mater. 158 313
Google Scholar
[3] Curran D R, Seaman L, Shockey D A 1987 Phys. Rep. 147 253
Google Scholar
[4] Kanel G I, Razorenov S V, Utkin A V, Fortov V E, Baumung K, Karow H U, Rusch D, Licht V, Davison L, Graham R A 1993 J. Appl. Phys. 74 7162
Google Scholar
[5] Antoun T, Curran D R, Razorenov S, Seaman L, Kanel G I, Utkin A V 2003 Spall Fracture (New York: Springer) pp217– 220
[6] Molinari A, Wright T W 2005 J. Mech. Phys. Solids 53 1476
Google Scholar
[7] 席涛, 范伟, 储根柏, 税敏, 何卫华, 赵永强, 辛建婷, 谷渝秋 2017 66 040202
Google Scholar
Xi T, Fan W, Chu G B, Shui M, He W H, Zhao Y Q, Xin J T, Gu Y Q 2017 Acta Phys. Sin. 66 040202
Google Scholar
[8] 白清顺, 张凯, 沈荣琦, 张飞虎, 苗心向, 袁晓东 2018 67 234401
Google Scholar
Bai Q S, Zhang K, Shen R Q, Zhang F H, Miao X X, Yuan X D 2018 Acta Phys. Sin. 67 234401
Google Scholar
[9] Lee O S, Choi H B, Kim H M 2011 J. Mech. Sci. Technol. 25 143
Google Scholar
[10] Minich R W, Cazamias J U, Kumar M, Schwartz A J 2004 Metall. Mater. Trans. A 35 2663
Google Scholar
[11] Murphy W J, Higginbotham A, Kimminau G, Barbrel B, Bringa E M, Hawreliak J, Kodama R, Koenig M, McBarron W, Meyers M A, Nagler B, Ozaki N, Park N, Remington B, Rothman S, Vinko S M, Whitcher T, Wark J S 2010 J. Phys. Condens. Matter 22 065404
Google Scholar
[12] Li Y, Guo Y, Hu H, Wei Q 2009 Int. J. Impact Eng. 36 177
Google Scholar
[13] Ashitkov S I, Komarov P S, Agranat M B, Kanel G I, Fortov V E 2013 JETP Lett. 98 384
Google Scholar
[14] Zaretsky E B, Kanel G I 2015 J. Appl. Phys. 117 195901
Google Scholar
[15] Chen Y T, Tang X J, Li Q Z 2010 Chin. Phys. B 19 056402
Google Scholar
[16] Gurson A L 1977 J. Eng. Mater. Technol. 99 2
[17] Johnson J N 1981 J. Appl. Phys. 52 2812
Google Scholar
[18] Remington B A, Bazan G, Belak J, Bringa E, Colvin J D, Edwards M J, Glendinning S G, Kalantar D H, Kumar M, Lasinski B F, Lorenz K T, McNaney J M, Pollaine S M, Rowley D, Stölken J S, Weber S V, Wolfer W G, Caturla M, Ivanov D S, Zhigilei L V 2004 Metall. Mater. Trans. A 35 2587
Google Scholar
[19] Rawat S, Raole P M 2018 Comput. Mater. Sci. 154 393
Google Scholar
[20] Liao Y, Xiang M, Zeng X, Chen J 2015 Mech. Mater. 84 12
Google Scholar
[21] Hahn E N, Germann T C, Ravelo R, Hammerberg J E, Meyers M A 2017 Acta Mater. 126 313
Google Scholar
[22] Wang H, Gao N, Lv G H, Yao Z W 2018 Chin. Phys. B 27 066104
Google Scholar
[23] Wang Y C, Zhang Y, Kawazoe Y, Shen J, Cao C D 2018 Chin. Phys. B 27 116401
Google Scholar
[24] Gao N, Gao F, Wang Z G 2017 Chin. Phys. Lett. 34 172
[25] Mayer A E 2014 Mech. Solids 49 649
Google Scholar
[26] Shao J L, Wang P, Zhang F G, He A M 2018 J. Phys. Condens. Matter 30 255401
Google Scholar
[27] 马文, 祝文军, 张亚林, 经福谦 2011 60 066404
Google Scholar
Ma W, Zhu W J, Zhang Y L, Jing F Q 2011 Acta Phys. Sin. 60 066404
Google Scholar
[28] Sugandhi R, Warrier M, Chaturvedi S 2015 Appl. Soft Comput. 35 113
Google Scholar
[29] Rawat S, Warrier M, Chaturvedi S, Chavan V M 2011 Modell. Simul. Mater. Sci. Eng. 19 025007
Google Scholar
[30] Yang X, Zeng X G, Wang J, Wang J B, Wang F, Ding J 2019 Mech. Mater. 135 98
Google Scholar
[31] Rudd R E, Belak J F 2002 Comput. Mater. Sci. 24 148
Google Scholar
[32] Ikkurthi V R, Hemani H, Sugandhi R, Rawat S, Pahari P, Warrier M, Chaturvedi S 2017 Procedia Eng. 173 1177
Google Scholar
[33] Mendelev M I, Han S, Srolovitz D J, Ackland G J, Sun D Y, Asta M 2003 Philos. Mag. 83 3977
Google Scholar
[34] Zhao K, Ringdalen I G, Wu J Y, He J Y, Zhang Z L 2016 Comput. Mater. Sci. 125 36
Google Scholar
[35] Kadau K, Germann T C, Lomdahl P S, Holian B L 2006 AIP Conf. Proc. 845 236
Google Scholar
[36] Plimpton S 1995 J. Comput. Phys. 117 1
Google Scholar
[37] Stukowski A 2010 Modell. Simul. Mater. Sci. Eng. 18 015012
[38] Hemani H, Warrier M, Sakthivel N, Chaturvedi S 2014 J. Mol. Graphics Modell. 50 134
Google Scholar
[39] Stukowski A, Bulatov V V, Arsenlis A 2012 Modell. Simul. Mater. Sci. Eng. 20 085007
Google Scholar
[40] Stukowski A 2012 Modell. Simul. Mater. Sci. Eng. 20 045021
Google Scholar
[41] Dingley D J, Hale K F 1966 Proc. R. Soc. London, Ser. A 295 55
Google Scholar
[42] Xie H, Yu T, Fang W, Yin F, Khan D F 2016 Chin. Phys. B 25 126201
Google Scholar
[43] Yuan F 2012 Sci. China, Ser. G 55 1657
[44] Jensen B J, Gray G T, Hixson R S 2009 J. Appl. Phys. 105 103502
Google Scholar
[45] Smith R F, Eggert J H, Swift D C, Wang J, Duffy T S, Braun D G, Rudd R E, Reisman D B, Davis J P, Knudson M D, Collins G W 2013 J. Appl. Phys. 114 223507
Google Scholar
[46] Kadau K, Germann T C, Lomdahl P S, Holian B L 2002 Science 296 1681
Google Scholar
[47] Kadau K, Germann T C, Lomdahl P S, Holian B L 2005 Phys. Rev. B 72 064120
Google Scholar
[48] Wang J, Yip S, Phillpot S, Wolf D 1993 Phys. Rev. Lett. 71 4182
[49] Patriarca L, Abuzaid W, Sehitoglu H, Maier H J, Chumlyakov Y 2013 Mater. Charact. 75 165
Google Scholar
[50] Rudd R E 2009 Philos. Mag. A 89 3133
Google Scholar
[51] Eberhart J G, Horner S 2010 J. Chem. Educ. 87 608
Google Scholar
[52] Chase M W 1998 NIST-JANAF Thermochemical Tables 4th (Washington DC: American Chemical Society and American Institute of Physics for the National Institute of Standards and Technology) p1221
[53] Seaman L, Curran D R, Shockey D A 1976 J. Appl. Phys. 47 4814
Google Scholar
[54] Ikkurthi V R, Chaturvedi S 2004 Int. J. Impact Eng. 30 275
Google Scholar
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图 1 单晶铁三轴拉伸模型
Fig. 1. Model of single crystal iron under triaxial tension (atoms are colored by CNA).
图 2 100—1100 K温度下拉应力随时间的变化
Fig. 2. Tensile stress as a function of time at 100–1100 K.
图 4 100—1100 K温度下孔洞体积分数随时间的变化
Fig. 4. Void volume fraction as a function of time at 100– 1100 K.
图 6 100—1100 K温度下内部孔洞分布(孔洞体积分数为0.1时)
Fig. 6. Distribution of voids at 100–1100 K (void volume fraction is 0.1).
图 7 100−1100 K温度下孔洞体积分数与拉应力的关系 (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K
Fig. 7. Void volume fraction as a function of time at 100−700 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.
图 8 100−700 K温度下拉应力时程曲线第二峰值点孔洞分布
Fig. 8. Void distribution on the second-peak of tensile stress at 100−700 K.
图 9 100−1100 K温度下位错密度变化情况 (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K
Fig. 9. Evolution of dislocation density as a function of time at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.
图 10 100−1100 K温度下径向分布函数变化情况 (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K
Fig. 10. Radial distribution function of the system at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.
图 11 100−1100 K温度下内部结构变化 (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K
Fig. 11. Snapshots for the structural changes at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.
图 12 100−1100 K温度下内部晶体结构占比 (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K
Fig. 12. Crystal structure fraction as a function of time at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.
图 16 100−1100 K温度下NAG与MD的孔洞体积分数结果的对比 (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K
Fig. 16. Comparison of void volume fraction between the NAG model and MD at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.
表 1 100—700 K温度下四个特征点时间
Table 1. Four characteristic points time at 100– 700 K.
温度/K 时间/ps A B C D 100 15.7 16.5 17.5 19.1 300 13.4 14.5 15.4 17.9 500 12.6 13.8 14.9 17.7 700 13.1 13.9 14.6 17.6 
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表 2 100−1100 K温度下NAG模型最佳拟合参数
Table 2. Best-fit NAG parameters at 100−1100 K.
Pn0/Pa P1/Pa ${\dot N_0}$/m–3·s–1 Pg0/Pa η/Pa·s Rn/m Σ 100 K 1.61 × 1010 1.42 × 107 7.10 × 1015 2.75 × 109 1.72 × 10–1 3.1 × 10–10 0.15 300 K 1.55 × 1010 2.35 × 107 1.22 × 1015 2.48 × 109 2.20 × 10–1 3.1 × 10–10 0.18 500 K 1.51 × 1010 1.18 × 107 5.91 × 1014 2.15 × 109 1.83 × 10–1 3.1 × 10–10 0.14 700 K 1.50 × 1010 3.31 × 107 1.37 × 1016 2.02 × 109 2.17 × 10–1 3.1 × 10–10 0.17 900 K 1.46 × 1010 2.76 × 107 3.29 × 1015 1.98 × 109 2.53 × 10–1 3.1 × 10–10 0.12 1100 K 1.33 × 1010 1.87 × 107 1.88 × 1014 1.95 × 109 2.11 × 10–1 3.1 × 10–10 0.17 低碳钢[54] 1.12 × 109 1.0 × 108 2.5 × 1014 2.0 × 108 2.778 × 102 3.0 × 10–5
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[1] 朱建士, 胡晓棉, 王裴, 陈军, 许爱国 2010 力学进展 40 400
Google Scholar
Zhu J S, Hu X M, Wang P, Chen J, Xu A G 2010 Adv. Mech. 40 400
Google Scholar
[2] Remington T P, Hahn E N, Zhao S, Flanagan R, Mertens J C E, Sabbaghianrad S, Langdon T G, Wehrenberg C E, Maddox B R, Swift D C, Remington B A, Chawla N, Meyers M A 2018 Acta Mater. 158 313
Google Scholar
[3] Curran D R, Seaman L, Shockey D A 1987 Phys. Rep. 147 253
Google Scholar
[4] Kanel G I, Razorenov S V, Utkin A V, Fortov V E, Baumung K, Karow H U, Rusch D, Licht V, Davison L, Graham R A 1993 J. Appl. Phys. 74 7162
Google Scholar
[5] Antoun T, Curran D R, Razorenov S, Seaman L, Kanel G I, Utkin A V 2003 Spall Fracture (New York: Springer) pp217– 220
[6] Molinari A, Wright T W 2005 J. Mech. Phys. Solids 53 1476
Google Scholar
[7] 席涛, 范伟, 储根柏, 税敏, 何卫华, 赵永强, 辛建婷, 谷渝秋 2017 66 040202
Google Scholar
Xi T, Fan W, Chu G B, Shui M, He W H, Zhao Y Q, Xin J T, Gu Y Q 2017 Acta Phys. Sin. 66 040202
Google Scholar
[8] 白清顺, 张凯, 沈荣琦, 张飞虎, 苗心向, 袁晓东 2018 67 234401
Google Scholar
Bai Q S, Zhang K, Shen R Q, Zhang F H, Miao X X, Yuan X D 2018 Acta Phys. Sin. 67 234401
Google Scholar
[9] Lee O S, Choi H B, Kim H M 2011 J. Mech. Sci. Technol. 25 143
Google Scholar
[10] Minich R W, Cazamias J U, Kumar M, Schwartz A J 2004 Metall. Mater. Trans. A 35 2663
Google Scholar
[11] Murphy W J, Higginbotham A, Kimminau G, Barbrel B, Bringa E M, Hawreliak J, Kodama R, Koenig M, McBarron W, Meyers M A, Nagler B, Ozaki N, Park N, Remington B, Rothman S, Vinko S M, Whitcher T, Wark J S 2010 J. Phys. Condens. Matter 22 065404
Google Scholar
[12] Li Y, Guo Y, Hu H, Wei Q 2009 Int. J. Impact Eng. 36 177
Google Scholar
[13] Ashitkov S I, Komarov P S, Agranat M B, Kanel G I, Fortov V E 2013 JETP Lett. 98 384
Google Scholar
[14] Zaretsky E B, Kanel G I 2015 J. Appl. Phys. 117 195901
Google Scholar
[15] Chen Y T, Tang X J, Li Q Z 2010 Chin. Phys. B 19 056402
Google Scholar
[16] Gurson A L 1977 J. Eng. Mater. Technol. 99 2
[17] Johnson J N 1981 J. Appl. Phys. 52 2812
Google Scholar
[18] Remington B A, Bazan G, Belak J, Bringa E, Colvin J D, Edwards M J, Glendinning S G, Kalantar D H, Kumar M, Lasinski B F, Lorenz K T, McNaney J M, Pollaine S M, Rowley D, Stölken J S, Weber S V, Wolfer W G, Caturla M, Ivanov D S, Zhigilei L V 2004 Metall. Mater. Trans. A 35 2587
Google Scholar
[19] Rawat S, Raole P M 2018 Comput. Mater. Sci. 154 393
Google Scholar
[20] Liao Y, Xiang M, Zeng X, Chen J 2015 Mech. Mater. 84 12
Google Scholar
[21] Hahn E N, Germann T C, Ravelo R, Hammerberg J E, Meyers M A 2017 Acta Mater. 126 313
Google Scholar
[22] Wang H, Gao N, Lv G H, Yao Z W 2018 Chin. Phys. B 27 066104
Google Scholar
[23] Wang Y C, Zhang Y, Kawazoe Y, Shen J, Cao C D 2018 Chin. Phys. B 27 116401
Google Scholar
[24] Gao N, Gao F, Wang Z G 2017 Chin. Phys. Lett. 34 172
[25] Mayer A E 2014 Mech. Solids 49 649
Google Scholar
[26] Shao J L, Wang P, Zhang F G, He A M 2018 J. Phys. Condens. Matter 30 255401
Google Scholar
[27] 马文, 祝文军, 张亚林, 经福谦 2011 60 066404
Google Scholar
Ma W, Zhu W J, Zhang Y L, Jing F Q 2011 Acta Phys. Sin. 60 066404
Google Scholar
[28] Sugandhi R, Warrier M, Chaturvedi S 2015 Appl. Soft Comput. 35 113
Google Scholar
[29] Rawat S, Warrier M, Chaturvedi S, Chavan V M 2011 Modell. Simul. Mater. Sci. Eng. 19 025007
Google Scholar
[30] Yang X, Zeng X G, Wang J, Wang J B, Wang F, Ding J 2019 Mech. Mater. 135 98
Google Scholar
[31] Rudd R E, Belak J F 2002 Comput. Mater. Sci. 24 148
Google Scholar
[32] Ikkurthi V R, Hemani H, Sugandhi R, Rawat S, Pahari P, Warrier M, Chaturvedi S 2017 Procedia Eng. 173 1177
Google Scholar
[33] Mendelev M I, Han S, Srolovitz D J, Ackland G J, Sun D Y, Asta M 2003 Philos. Mag. 83 3977
Google Scholar
[34] Zhao K, Ringdalen I G, Wu J Y, He J Y, Zhang Z L 2016 Comput. Mater. Sci. 125 36
Google Scholar
[35] Kadau K, Germann T C, Lomdahl P S, Holian B L 2006 AIP Conf. Proc. 845 236
Google Scholar
[36] Plimpton S 1995 J. Comput. Phys. 117 1
Google Scholar
[37] Stukowski A 2010 Modell. Simul. Mater. Sci. Eng. 18 015012
[38] Hemani H, Warrier M, Sakthivel N, Chaturvedi S 2014 J. Mol. Graphics Modell. 50 134
Google Scholar
[39] Stukowski A, Bulatov V V, Arsenlis A 2012 Modell. Simul. Mater. Sci. Eng. 20 085007
Google Scholar
[40] Stukowski A 2012 Modell. Simul. Mater. Sci. Eng. 20 045021
Google Scholar
[41] Dingley D J, Hale K F 1966 Proc. R. Soc. London, Ser. A 295 55
Google Scholar
[42] Xie H, Yu T, Fang W, Yin F, Khan D F 2016 Chin. Phys. B 25 126201
Google Scholar
[43] Yuan F 2012 Sci. China, Ser. G 55 1657
[44] Jensen B J, Gray G T, Hixson R S 2009 J. Appl. Phys. 105 103502
Google Scholar
[45] Smith R F, Eggert J H, Swift D C, Wang J, Duffy T S, Braun D G, Rudd R E, Reisman D B, Davis J P, Knudson M D, Collins G W 2013 J. Appl. Phys. 114 223507
Google Scholar
[46] Kadau K, Germann T C, Lomdahl P S, Holian B L 2002 Science 296 1681
Google Scholar
[47] Kadau K, Germann T C, Lomdahl P S, Holian B L 2005 Phys. Rev. B 72 064120
Google Scholar
[48] Wang J, Yip S, Phillpot S, Wolf D 1993 Phys. Rev. Lett. 71 4182
[49] Patriarca L, Abuzaid W, Sehitoglu H, Maier H J, Chumlyakov Y 2013 Mater. Charact. 75 165
Google Scholar
[50] Rudd R E 2009 Philos. Mag. A 89 3133
Google Scholar
[51] Eberhart J G, Horner S 2010 J. Chem. Educ. 87 608
Google Scholar
[52] Chase M W 1998 NIST-JANAF Thermochemical Tables 4th (Washington DC: American Chemical Society and American Institute of Physics for the National Institute of Standards and Technology) p1221
[53] Seaman L, Curran D R, Shockey D A 1976 J. Appl. Phys. 47 4814
Google Scholar
[54] Ikkurthi V R, Chaturvedi S 2004 Int. J. Impact Eng. 30 275
Google Scholar
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