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The response to temperature of HMX polymorph is important for understanding the sensitivity, stability, and phase transitions of energetic material. Using ReaxFF-lg with isothermal-isobaric molecular dynamics (NPT-MD) methods, the crystal and molecular structures of -, -, and -HMX crystals in a temperature range of 303-503 K and at atmospheric pressure are investigated. The calculated crystal structures and thermal expansion coefficients are in general agreements with experimental results, indicating that ReaxFF-lg potential can correctly describe the thermal expansion of HMX polymorph. The linear thermal expansion coefficients indicate that the thermal expansion of -HMX is anisotropic, the thermal expansion along c axis is slightly different from those for a and b axes for -HMX, and the thermal expansion along a, b, and c axes are almost the same for -HMX. The volume expansion coefficients for the three phases decrease in the following sequence: -HMX-HMXHMX, showing that -HMX is the most sensitive to temperature in the three crystals, which may be the reason for higher sensitivity of this phase. Sharp changes in lattice parameter and molecular conformation transformation from chair to boat-chair occur for HMX when temperature reaches 443 K. Helmholtz free energy derived from the two-phase thermodynamics (2PT) model suggests a phase transition for HMX at T=423-443 K. The , -, and -HMX crystals are stable in the temperature ranges of 303-423 K, 443-503 K, and 363-423 K, respectively.
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Keywords:
- HMX /
- thermal expansion /
- phase transition /
- ReaxFF
[1] Peiris S M, Piermarini G J 2008 Static Compression of Energetic Materails (Berlin: Springer-Verlag) p113-115
[2] Cady H H, Smith L C 1962 Studies on the Polymorphs of HMX. Los Alamos Scientific Laboratory Report, LAMS-2652 TID-4500, Los Alamos National Laboratory, Los Alamos, NM, 1962
[3] Goetz F, Brill T B, Ferraro J R 1978 J. Phys. Chem. 82 1912
[4] Choi C S, Boutin H P 1970 Acta. Cryst. B 26 1235
[5] Main P, Cobbledick R E, Small R W H 1985 Acta. Cryst. C41 1351
[6] Saw C K 2002 Kinetics of HMX and Phase Transitions: Effects of Grain Size at Elevated Temperature. In 12th International Detonation Symposium, San Diego, CA, Aug 11-16, 2002
[7] Herrmann M, Engel W, Eisenreich N 1993 Zeitschrift fr Kristallographie 204 121
[8] Landers A G, Brill T B 1980 J. Phys. Chem. 84 3573
[9] Yoo C S, Cynn H 1999 J. Chem. Phys. 111 10229
[10] Gump J C, Peiris S M 2005 J. Appl. Phys. 97 053513
[11] Cui H L, Ji G F, Chen X R, Zhang Q M, Wei D Q, Zhao F 2010 J. Chem. Eng. Data. 55 3121
[12] Sewell T D 1998 J. Appl. Phys. 83 4142
[13] Sorescu D C, Rice B M, Thompson D L 1998 J. Phys. Chem. B 102 6692
[14] Zhou T T, Liu Y, Zybin S V, Huang F L, Goddard III W A Equations of State for HMX Polymorphs and Molecular Conformation Transformations from ReaxFF-lg Molecular Dynamics. [to be published]
[15] van Duin A C T, Dasgupta S, Lorant F, Goddard III W A 2001 J. Phys. Chem. A 105 9396
[16] van Duin A C T, Zeiri Y, Dubnikova F, Kosloff R, Goddard III W A 2005 J. Am. Chem. Soc. 127 11053
[17] Nomura K I, Kalia R K, Nakano A, Vashishta P, van Duin A C T, Goddard III W A 2007 Phys. Rev. Lett. 99 148303
[18] Zhang L Z, Zybin S V, van Duin A C T, Dasgupta S, Goddard III W A, Kober E M 2009 J. Phys. Chem. A 113 10619
[19] Strachan A, Kober E M, van Duin A C T, Oxgaard J, Goddard III W A 2005 J. Chem. Phys. 122 054502
[20] Strachan A, van Duin A C T, Chakraborty D, Dasgupta S, Goddard III W A 2003 Phys. Rev. Lett. 91 098301
[21] Zybin S V, Goddard III W A, Xu P, van Duin A C T, Thompson A P 2010 Appl. Phys. Lett. 96 081918
[22] Budzien J, Thompson A P, Zybin S V 2009 J. Phys. Chem. B 113 13142
[23] Liu L C, Liu Y, Zybin S V, Goddard III W A 2011 J. Phys. Chem. A 115 (40) 11016
[24] Cobbledick R E, Small R W H 1974 Acta Cryst B 30 1918
[25] Cady H H, Larson A C, Cromer D T 1963 Acta Cryst 16 617
[26] Munday L B, Chung P W, Rice B M, Solares S D 2011 J. Phys. Chem. B 115 4378
[27] Lin S T, Blanco M, Goddard III W A 2003 J. Chem. Phys. 119 11792
[28] Li Y Y, Lin S T, Goddard III W A 2004 J. Am. Chem. Soc. 126 1872
[29] Jang S S, Lin S T, Maiti P K, Blanco M, Goddard III W A, Shuler P, Tang Y C 2004 J. Phys. Chem. B 108 12130
[30] Lin S T, Maiti P K, Goddard III W A 2005 J. Phys. Chem. B 109 8663
[31] Lin S T, Maiti P K, Goddard III W A 2010 J. Phys. Chem. B 114 8191
[32] Pascal T A, Abrol R, Mittal R, Wang Y, Prasadarao N V, Goddard III W A 2010 J. Biol. Chem. 285 37753
[33] Smith G D, Bharadwaj R K 1999 J. Phys. Chem. B 103 3570
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[1] Peiris S M, Piermarini G J 2008 Static Compression of Energetic Materails (Berlin: Springer-Verlag) p113-115
[2] Cady H H, Smith L C 1962 Studies on the Polymorphs of HMX. Los Alamos Scientific Laboratory Report, LAMS-2652 TID-4500, Los Alamos National Laboratory, Los Alamos, NM, 1962
[3] Goetz F, Brill T B, Ferraro J R 1978 J. Phys. Chem. 82 1912
[4] Choi C S, Boutin H P 1970 Acta. Cryst. B 26 1235
[5] Main P, Cobbledick R E, Small R W H 1985 Acta. Cryst. C41 1351
[6] Saw C K 2002 Kinetics of HMX and Phase Transitions: Effects of Grain Size at Elevated Temperature. In 12th International Detonation Symposium, San Diego, CA, Aug 11-16, 2002
[7] Herrmann M, Engel W, Eisenreich N 1993 Zeitschrift fr Kristallographie 204 121
[8] Landers A G, Brill T B 1980 J. Phys. Chem. 84 3573
[9] Yoo C S, Cynn H 1999 J. Chem. Phys. 111 10229
[10] Gump J C, Peiris S M 2005 J. Appl. Phys. 97 053513
[11] Cui H L, Ji G F, Chen X R, Zhang Q M, Wei D Q, Zhao F 2010 J. Chem. Eng. Data. 55 3121
[12] Sewell T D 1998 J. Appl. Phys. 83 4142
[13] Sorescu D C, Rice B M, Thompson D L 1998 J. Phys. Chem. B 102 6692
[14] Zhou T T, Liu Y, Zybin S V, Huang F L, Goddard III W A Equations of State for HMX Polymorphs and Molecular Conformation Transformations from ReaxFF-lg Molecular Dynamics. [to be published]
[15] van Duin A C T, Dasgupta S, Lorant F, Goddard III W A 2001 J. Phys. Chem. A 105 9396
[16] van Duin A C T, Zeiri Y, Dubnikova F, Kosloff R, Goddard III W A 2005 J. Am. Chem. Soc. 127 11053
[17] Nomura K I, Kalia R K, Nakano A, Vashishta P, van Duin A C T, Goddard III W A 2007 Phys. Rev. Lett. 99 148303
[18] Zhang L Z, Zybin S V, van Duin A C T, Dasgupta S, Goddard III W A, Kober E M 2009 J. Phys. Chem. A 113 10619
[19] Strachan A, Kober E M, van Duin A C T, Oxgaard J, Goddard III W A 2005 J. Chem. Phys. 122 054502
[20] Strachan A, van Duin A C T, Chakraborty D, Dasgupta S, Goddard III W A 2003 Phys. Rev. Lett. 91 098301
[21] Zybin S V, Goddard III W A, Xu P, van Duin A C T, Thompson A P 2010 Appl. Phys. Lett. 96 081918
[22] Budzien J, Thompson A P, Zybin S V 2009 J. Phys. Chem. B 113 13142
[23] Liu L C, Liu Y, Zybin S V, Goddard III W A 2011 J. Phys. Chem. A 115 (40) 11016
[24] Cobbledick R E, Small R W H 1974 Acta Cryst B 30 1918
[25] Cady H H, Larson A C, Cromer D T 1963 Acta Cryst 16 617
[26] Munday L B, Chung P W, Rice B M, Solares S D 2011 J. Phys. Chem. B 115 4378
[27] Lin S T, Blanco M, Goddard III W A 2003 J. Chem. Phys. 119 11792
[28] Li Y Y, Lin S T, Goddard III W A 2004 J. Am. Chem. Soc. 126 1872
[29] Jang S S, Lin S T, Maiti P K, Blanco M, Goddard III W A, Shuler P, Tang Y C 2004 J. Phys. Chem. B 108 12130
[30] Lin S T, Maiti P K, Goddard III W A 2005 J. Phys. Chem. B 109 8663
[31] Lin S T, Maiti P K, Goddard III W A 2010 J. Phys. Chem. B 114 8191
[32] Pascal T A, Abrol R, Mittal R, Wang Y, Prasadarao N V, Goddard III W A 2010 J. Biol. Chem. 285 37753
[33] Smith G D, Bharadwaj R K 1999 J. Phys. Chem. B 103 3570
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