First-principles study of high-pressure behavior of solid β-HMX

Journal of Physical Chemistry A

Volumn 114, Issue 2, 2010, Pages 1082-1092

  Cui, Hong Ling ^a,b   Ji, Guang Fu ^a   Chen, Xiang Rong ^b,c   Zhu, Wei Hua ^d   Zhao, Feng ^a   Wen, Ya ^a   Wei, Dong Qing ^e  

^a RESEARCH CENTER OF LASER FUSION   (China)

^b SICHUAN UNIVERSITY   (China)

^c INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

^d NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^e BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; BULK MODULUS; DENSITY OF STATE; ENERGETIC MATERIAL; ENERGY BAND STRUCTURE; EXPERIMENTAL DATA; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; GENERALIZED GRADIENT APPROXIMATIONS; HEAT CAPACITIES; HIGH-PRESSURE BEHAVIOR; LATTICE PARAMETERS; OPTICAL ABSORPTION COEFFICIENTS; PHONON DENSITY OF STATE; PLANE WAVE METHODS; PRESSURE DERIVATIVES; TEMPERATURE INCREASE; THEORETICAL RESULT; ULTRASOFT PSEUDOPOTENTIALS;

ABSORPTION; BAND STRUCTURE; DEBYE TEMPERATURE; ELASTIC MODULI; ELECTRONIC PROPERTIES; LIGHT ABSORPTION;

THERMODYNAMICS;

EID: 75249089557     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9090969     Document Type: Article

References (40)

1. Gibbs, T. R.; Popolato, A. LASL Explosive Property Data; University of California: Berkeley, CA, 1980. Dobratz, B. M. LLNL Explosives Handbook: Properties of Chemical Explosives and Explosive Simulants; Report UCRL-52997; Lawrence Livermore National Laboratory: Livermore, CA, 1981.
2. Zerilli, F. J.; Kuklja, M. M. In Shock Compression of Condensed Matter, 2007; Elert, M., Furnish, M. D., Chau, R., Holmes, N., Nguyen, J., Eds.; AIP Conference Proceedings 955;
3. American Institute of Physics: Melville, NY, 2007, p 437.
4. Gump, J. C.; Peiris, S. M. J. Appl. Phys. 2005, 97, 053513.
5. Stevens, L. L.; Eckhardt, C. J. J. Chem. Phys. 2005, 122, 174701.
6. Sewell, T. D.; Menikoff, R. J. Chem. Phys. 2003, 119, 7417.
7. Lewis, J. P. Chem. Phys. Lett. 2003, 371, 588.
8. Cooper, P. W.; Kurowski, S. R. Introduction to the Technology of Explosives; Wiley: New York, 1996.
9. Akhaven, J. The Chemistry of Explosives; Royal Society of Chemistry: Cambridge, U.K., 1998.
10. Cady, H. H.; Smith, L. C. Studies on the Polymorphs of HMX; Los Alamos Scientific Laboratory Report LAMS-2652 TID-4500; Los Alamos National Laboratory: Los Alamos, NM, 1961.
11. Main, P.; Cobbledick, R. E.; Small, R. W. H. Acta Crystallogr. C 1985, 41, 1351.
12. Cady, H. H.; Larson, A. C.; Kromer, D. T. Acta Crystallogr. 1963, 16, 617.
13. Choi, C. S.; Boutin, H. P. Acta Crystallogr. B 1970, 26, 1235.
14. Yoo, C. S.; Cynn, H. J. Chem. Phys. 1999, 111, 10229.
15. Lewis, J. P.; Sewell, T. D.; Evans, R. B.; Voth, G. A. J. Phys. Chem. B 2000, 104, 1009.
16. Henson, B. F.; Smilowitz, L.; Asay, B.W.; Dickson, P. M. J. Chem. Phys. 2002, 117, 3780.
17. Xu, L. N.; Fang, G. Y.; Li, X. H.; Yuan, J. X.; Hu, X. G.; Zhu, W. H.; Xiao, H. M.; Ji, G. F. J. Mol. Graphics Modell. 2007, 26, 415.
18. Byrd, E. F. C.; Rice, B. M. J. Phys. Chem. C 2007, 111, 2787.
19. Zhu, W. H.; Xiao, J. J.; Ji, G. F.; Zhao, F.; Xiao, H. M. J. Phys. Chem. B 2007, 111, 12715.
20. Lu, L. Y.; Wei, D. Q.; Chen, X. R.; Lian, D.; Ji, G. F.; Zhang, Q. M.; Gong, Z. Z. Mol. Phys. 2008, 106, 2569.
21. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys. 1992, 64, 1045.
22. Vanderbilt, D. Phys. Rev.B 1990, 41, 7892.
23. Kresse, G.; Furthmuller, J. Phys. Rev.B 1996, 54, 11169.
24. Fischer, T. H.; Almlof, J. J. Phys. Chem. 1992, 96, 9768.
25. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
26. Milman, V.; Winkler, B.; White, J. A.; Packard, C. J.; Payne, M. C.; Akhmatskaya, E. V.; Nobes, R. H. Int. J. Quantum Chem. 2000, 77, 895.
27. Monkhorst, H. J.; Pack, J. D. Phys. Rev.B 1976, 13, 5188.
28. Sewell, T. D. J. Avvi. Phys. 1998, 83, 4142.
29. Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J. Phys. Chem. B 1999, 103, 6783.
30. Brand, H. V.; Rabie, R. L.; Funk, D. J.; Diaz-Acosta, I.; Pulay, P.; Lippert, T. K. J. Phys. Chem. B 2002, 106, 10594.
31. Kohno, Y.; Uida, K.; Imamura, A. J. Phys. Chem. 1996, 100, 4701.
32. Poirier, J. P.; Tarantola, A. Phys. Earth Planet. Inter. 1998, 109,1.
33. Olinger, B.; Roof, B.; Cady, H. The linear and volume compression of β-HMX and RDX. In Actes du Symposium International sur le Comportement des Milieux Denses Sous Hautes Pressions Dynamiques; Commissariat a l'Energie Atomique; Paris, 1978; pp 3-8.
34. Blanco, M. A.; Francisco, E.; Luana, V. Comput. Phys. Commun. 2004, 158, 57.
35. Blanco, M. A.; Martín Pendás, A.; Francisco, E.; Recio, J. M.; Franco, R. J. Mol. Struct. (THEOCHEM) 1996, 368, 245.
36. Flórez, M.; Recio, J. M.; Francisco, E.; Blanco, M. A.; Pendás, A. M. Phy. Rev.B 2002, 66, 144112.
37. Francisco, E.; Recio, J. M.; Blanco, M. A.; Martín Pendás, A. J. Phys. Chem. A 1998, 102, 1595.
38. Francisco, E.; Blanco, M. A.; Sanjurjo, G. Phys. Rev.B 2001, 163, 094107.
39. Baroni, S.; Gironcoli, S. de.; Corso Dal, A.; Giannozzi, P. Rev. Mod. Phys. 2001, 73, 515.
40. Saha, S.; Sinha, T. P. Phys. Rev.B 2000, 62, 8828.