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热力学性质是钝感高能炸药1, 3, 5-三氨基-2, 4, 6-三硝基苯(TATB)爆轰性质和安全性评估分析的重要参数. 由于结构的复杂性, TATB炸药尚缺乏系统的实验和理论计算结果. 结合全原子力场和分子动力学的方法, 本文系统研究了不同温度和压力条件下TATB的力学性质和热力学参数, 得到了弹性模量、德拜温度等随温度、压力的变化情况, 并与实验进行了对比分析. 结果表明: 在 0-50 GPa外部压力下, TATB晶体保持力学稳定, 弹性常数和弹性模量随压力升高而增大, 各向异性程度随压力升高而减小, 泊松比和延展性则受压力的影响较小; 随温度的升高, TATB的力学稳定性逐渐下降, 有发生力学失稳的可能, 各弹性常数随温度升高而逐渐减小, 各向异性程度也随之减小; TATB 的声速和德拜温度同样随着压力升高而增大, 平均声速从0 GPa下的1833 m/s, 增加到10 GPa 下的3143 m/s, 德拜温度由0 GPa下的254 K增加到10 GPa的587 K. TATB 热膨胀系数的计算表明, 在200-500 K 温度常压情况下, 其体热膨胀系数为35.910-5 K-1, 与实验数据符合较好.
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[2] Brill T B, James K J 1993 Chem. Rev. 93 2667
[3] Zyss J, Ledoux I 1994 Chem. Rev. 94 77
[4] Boddu V M Viswanath D S, Ghosh T K, Damavarapu R 2010 J. Hazard. Mater. 181 1
[5] Gee R H, Roszak S, Balasubramanian K, Fried L E 2004 J. Chem. Phys. 120 7059
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[18] Mayo S L Olafson B D Goddard III W A 1990 J. Phys. Chem. 94 8897
[19] Rappe A K, Casewit C J, Colwell K S Goddard III W A, Skiff W M 1992 J. Am. Chem. Soc. 114 10024
[20] Zhang C Y, Wang X C Huang H 2008 J. Am. Chem. Soc. 130 8359
[21] Neeraj R, Divesh B 2008 J. Chem. Phys. 129 194510
[22] Cheng T 2009 M. D. Dissertation (Shanghai: Shanghai Jiao Tong University) (in Chinese) [程涛 2009 硕士学位论文(上海: 上海交通大学)]
[23] Jin Z, Liu J, Wang L L, Cao F L, Sun H 2014 Acta Phys. Chim. Sin. 30 654 (in Chinese) [金钊, 刘建, 王丽莉, 曹风雷, 孙淮 2014 物理化学学报 30 654]
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[28] Marmier A, Lethbridge Z A D, Walton R I, Smith C W, Parker S C, Evans K E 2010 Comp. Phys. Comm. 181 2102
[29] Wang Z C 1992 Thermodynamics Statistic Mechanics (Beijing: Higher Education Press) p340 (in Chinese) [汪志诚 1992 热力学统计物理 (北京:高等教育出版社) 第340页]
[30] Lu X S, Liang J K 1981 Acta Phys. Sin. 30 1361 (in Chinese) [陆学善, 梁敬魁 1981 物理学报 30 1361]
[31] Sin'ko G V, Smirnov N A 2002 J. Phys.: Condens. Matter 14 6989
[32] Long Y, Liu Y G, Nie F D, Chen J 2012 Philos. Mag. 92 1023
[33] Gibbs T R, Popolato A 1980 LASL Explosive Property Data (Berkeley: University of California Press)
[34] Kolb J R, Rizzo H F 1979 Propell. Explos. Pyrot. 4 10
[35] Pastine D J, Bernecker R R 1974 J. Appl. Phys. 45 4458
[36] Olinger B, Cady H 1976 6th Symposium (International) on Detonation Coronado, California, USA August 24-27, 1976 224
[37] Byrd E F C, Rice B M 2007 J. Phys. Chem. C 111 2787
[38] Wu Q, Zhu W H, Xiao H M 2014 RSC Adv. 4 53149
[39] Chellappa R, Dattelbaum D 2015 19th Biennial Conference of the APS Topical Group on Shock Compression of Condensed Matter Florida, USA June 14-19, 2015
[40] Coleburn N L, Liddiard T P 1966 J. Chem. Phys 44 1929
[41] Craig B G 1978 Los Alamos Scientific Laboratory Private Communication
[42] Guo F, Zhang H, Hu H Q, Cheng X L, Zhang L Y 2015 Chin. Phys. B 24 118201
[43] Menikoff R, Swell T D 2001 Technical Report LA-UR-00-3608-rev Los Alamos National Laboratory
[44] Born M, Huang K 1989 Dynamical Theory of Crystal Lattices (Beijing: Beijing Univiersity Press) p151 (in Chinese) [波恩, 黄昆 1989 晶格动力学理论 (北京: 北京大学出版社)第151页]
[45] Chen J, Long Y, Chen D Q 2013 Chin. J. High Pressure Phys. 27 199 (in Chinese) [陈军, 龙瑶, 陈栋泉 2013 高压物理学报 27 199]
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[1] Voigt-Martin I G, Li G, Yakimanski A Schulz G, Jens Wolff J J 1996 J. Am. Chem. Soc. 118 12830
[2] Brill T B, James K J 1993 Chem. Rev. 93 2667
[3] Zyss J, Ledoux I 1994 Chem. Rev. 94 77
[4] Boddu V M Viswanath D S, Ghosh T K, Damavarapu R 2010 J. Hazard. Mater. 181 1
[5] Gee R H, Roszak S, Balasubramanian K, Fried L E 2004 J. Chem. Phys. 120 7059
[6] Guo F, Zhang H, Hu H Q, Cheng X L 2014 Chin. Phys. B 23 046501
[7] Wang J R, Zhu J, Hao Y J, Ji G F, Xiang G, Zou Y C 2014 Acta Phys. Sin. 63 186401 (in Chinese) [王金荣, 朱俊, 郝彦军, 姬广富, 向钢, 邹阳春 2014 物理学报 63 186401]
[8] Stevens L L, Velisavljevic N, Hooks D E, Dattelbaum D M 2008 Propell Explos. Pyrot. 33 286
[9] Rykounov A A 2015 J. Appl. Phys. 117 215901
[10] Bedrov D, Borodin O, Smith G D, Sewell T D, Dattelbaum D M 2009 J. Chem. Phys. 131 224703
[11] Kroonblawd M P, Sewell T D 2013 J. Chem. Phys. 139 074503
[12] Kroonblawd M P, Sewell T D 2014 J. Chem. Phys. 141 184501
[13] Xiao J J, Gu C G, Fang G Y, Zhu W, Xiao H M 2005 Acta Chim. Sin. 63 439 (in Chinese) [肖继军, 谷成刚, 方国勇, 朱伟, 肖鹤鸣 2005 化学学报 63 439]
[14] Zhu W, Xiao J J, Huang H, Ma X F, Li J S, Xiao H M 2007 J. Nanjing Univ. Sci. Tech. 31 243 (in Chinese) [朱伟, 肖继军, 黄辉, 马秀芳, 李金山, 肖鹤鸣 2007 南京理工大学学报 31 243]
[15] Sun H 1998 J. Phys. Chem. B 102, 7338
[16] Qi X F, Zhang X H, Song Z W, Liu P, Li J Z, Liu M 2012 Chin. Chem. Propell. Poly. Mater. 10 37 (in Chinese) [齐晓飞, 张晓宏, 宋振伟, 刘鹏, 李吉祯, 刘萌 2012 化学推进剂与高分子材料 10 37]
[17] Hagler A T, Lifson S, Dauber P 1979 J. Am. Chem. Soc. 101 5122
[18] Mayo S L Olafson B D Goddard III W A 1990 J. Phys. Chem. 94 8897
[19] Rappe A K, Casewit C J, Colwell K S Goddard III W A, Skiff W M 1992 J. Am. Chem. Soc. 114 10024
[20] Zhang C Y, Wang X C Huang H 2008 J. Am. Chem. Soc. 130 8359
[21] Neeraj R, Divesh B 2008 J. Chem. Phys. 129 194510
[22] Cheng T 2009 M. D. Dissertation (Shanghai: Shanghai Jiao Tong University) (in Chinese) [程涛 2009 硕士学位论文(上海: 上海交通大学)]
[23] Jin Z, Liu J, Wang L L, Cao F L, Sun H 2014 Acta Phys. Chim. Sin. 30 654 (in Chinese) [金钊, 刘建, 王丽莉, 曹风雷, 孙淮 2014 物理化学学报 30 654]
[24] Plimpton S 1995 J. Comp. Phys. 117 1
[25] Nose S 1984 Mol. Phys. 52 255
[26] Hoover W G 1985 Phys. Rev. A 31 1695
[27] Wang B, Liu Y, Ye J W 2012 Acta Phys. Sin. 61 186501 (in Chinese) [王斌, 刘颖, 叶金文 2012 物理学报 61 186501]
[28] Marmier A, Lethbridge Z A D, Walton R I, Smith C W, Parker S C, Evans K E 2010 Comp. Phys. Comm. 181 2102
[29] Wang Z C 1992 Thermodynamics Statistic Mechanics (Beijing: Higher Education Press) p340 (in Chinese) [汪志诚 1992 热力学统计物理 (北京:高等教育出版社) 第340页]
[30] Lu X S, Liang J K 1981 Acta Phys. Sin. 30 1361 (in Chinese) [陆学善, 梁敬魁 1981 物理学报 30 1361]
[31] Sin'ko G V, Smirnov N A 2002 J. Phys.: Condens. Matter 14 6989
[32] Long Y, Liu Y G, Nie F D, Chen J 2012 Philos. Mag. 92 1023
[33] Gibbs T R, Popolato A 1980 LASL Explosive Property Data (Berkeley: University of California Press)
[34] Kolb J R, Rizzo H F 1979 Propell. Explos. Pyrot. 4 10
[35] Pastine D J, Bernecker R R 1974 J. Appl. Phys. 45 4458
[36] Olinger B, Cady H 1976 6th Symposium (International) on Detonation Coronado, California, USA August 24-27, 1976 224
[37] Byrd E F C, Rice B M 2007 J. Phys. Chem. C 111 2787
[38] Wu Q, Zhu W H, Xiao H M 2014 RSC Adv. 4 53149
[39] Chellappa R, Dattelbaum D 2015 19th Biennial Conference of the APS Topical Group on Shock Compression of Condensed Matter Florida, USA June 14-19, 2015
[40] Coleburn N L, Liddiard T P 1966 J. Chem. Phys 44 1929
[41] Craig B G 1978 Los Alamos Scientific Laboratory Private Communication
[42] Guo F, Zhang H, Hu H Q, Cheng X L, Zhang L Y 2015 Chin. Phys. B 24 118201
[43] Menikoff R, Swell T D 2001 Technical Report LA-UR-00-3608-rev Los Alamos National Laboratory
[44] Born M, Huang K 1989 Dynamical Theory of Crystal Lattices (Beijing: Beijing Univiersity Press) p151 (in Chinese) [波恩, 黄昆 1989 晶格动力学理论 (北京: 北京大学出版社)第151页]
[45] Chen J, Long Y, Chen D Q 2013 Chin. J. High Pressure Phys. 27 199 (in Chinese) [陈军, 龙瑶, 陈栋泉 2013 高压物理学报 27 199]
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