Simulations of high-pressure phases in RDX

Journal of Physical Chemistry B

Volumn 115, Issue 15, 2011, Pages 4378-4386

  Munday, Lynn B ^a,b   Chung, Peter W ^a   Rice, Betsy M ^a   Solares, Santiago D ^b  

^a U S ARMY RESEARCH LABORATORY   (United States)

^b UNIVERSITY OF MARYLAND   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MECHANICAL PROPERTIES; MOLECULAR CRYSTALS; MOLECULAR DYNAMICS; STACKING FAULTS;

ATOMIC STRUCTURE; CRYSTAL AXES; CRYSTAL RESPONSE; EQUILIBRIUM MOLECULAR DYNAMICS; HIGH-PRESSURE PHASIS; MOLECULAR POTENTIAL; S-TRIAZINES; SOLID-SOLID PHASE TRANSITIONS; STRESS-INDUCED; TRANSITION BEHAVIOR; UNIAXIAL DEFORMATION;

CRYSTAL ATOMIC STRUCTURE;

EID: 79954564974     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp112042a     Document Type: Article

References (34)

1. For a general overview of current research trends in energetic materials, see: Proceedings of the Fourteenth International Detonation Symposium; ONR Report No. ONR-351-10-185; Coeur d'Alene, ID, April 2010.
2. Dlott, D. D.; Fayer, M. D. J. Chem. Phys. 1990, 92, 3798-3812
3. Dick, J. J.; Ritchie, J. P. J. App. Phys. 1994, 76, 2726-2737
4. Armstrong, R. W. Rev. Adv. Mater. Sci. 2009, 19, 13-40
5. Kuklja, M. M.; Stefanovich, E. V.; Kunz, A. B. J. Chem. Phys. 2000, 112, 3417-3423
6. Choi, C. S.; Prince, E. Acta Crystallogr. 1972, B28, 2857-2862
7. Hakey, P.; Ouellette, W.; Zubieta, J.; Korter, T. Acta Crystallogr. 2008, E64, o1428
8. Haussühl, S. Z. Kristallografiya 2001, 216, 339
9. Cady, H. H. J. Chem. Eng. Data 1972, 17, 369-371
10. Sun, B.; Winey, J. M.; Hemmi, N.; Dreger, Z. A.; Zimmerman, K. A.; Gupta, Y. M.; Torchinsky, D. H.; Nelson, K. A. J. Appl. Phys. 2008, 104, 073517
11. Davidson, A. J.; Oswald, I. D. H.; Francis, D. H.; Lennie, A. R.; Marshall, W. G.; Millar, D. I. A.; Pulham, C. R.; Warren, J. E.; Cumming, A. S. CrystEngComm. 2008, 10, 162-165
12. Millar, D. I. A.; Oswald, I. D. H.; Francis, D. J.; Marshall, W. G.; Pulham, C. R.; Cumming, A. S. Chem. Commun. 2009, 562-564
13. Millar, D. I. A.; Oswald, I. D. H.; Barry, C.; Francis, D. J.; Marshall, W. G.; Pulham, C. R.; Cumming, A. S. Chem. Commun. 2010, 46, 5662-5664
14. Ciezak, J. A.; Jenkins, T. A. Propellants, Explos., Pyrotech. 2008, 33, 393
15. Olinger, B.; Roof, B.; Cady, H. In Proceedings of International Symposium on High Dynamic Pressures; Commissariat a l'Energie Atomique: Paris, France, 1978; p 3.
16. Yoo, C.-S.; Cynn, H.; Howard, W. M.; Holmes, N. In Proceedings of the 11th International Detonation Symposium; Snowmass, CO, 1998; pp 951 - 957.
17. Baer, B. J.; Oxley, J.; Nicol, M. High Pressure Res. 1990, 2, 99-108
18. Patterson, J. E.; Dreger, Z. A.; Gupta, Y. M. J. Phys. Chem. B 2007, 111, 10897-10904
19. Boyd, S.; Gravelle, M.; Politzer, P. J. Chem. Phys. 2006, 124, 104508
20. Smith, G. D.; Bharadwaj, R. K. J. Phys. Chem. B 1999, 103, 3570-3575
21. Cawkwell, M. J.; Ramos, K. J.; Hooks, D. E.; Sewell, T. D. J. Appl. Phys. 2010, 107, 063512
22. Ramos, K. J.; Hooks, D. E.; Sewell, T. D.; Cawkwell, M. J. J. Appl. Phys. 2010, 108, 066105
23. Bedrov, D.; Hooper, J. B.; Smith, G. D.; Sewell, T. D. J. Chem. Phys. 2009, 131, 034712
24. Cawkwell, M. J.; Sewell, T. D.; Zheng, L.; Thompson, D. L. Phys. Rev. B 2008, 78, 014107
25. Hooks, D. E.; Ramos, K. J.; Martinez, A. R. J. Appl. Phys. 2006, 100, 024908
26. Bedrov, D.; Ayyagari, C.; Smith, G. D.; Sewell, T. D.; Menikoff, R.; Zaug, J. M. J. Comput.-Aided Mater. Des. 2001, 8, 77-85
27. Smith, W.; Forester, T. R. J. Molec. Graphics 1996, 14, 136-141
28. Erpenbeck, J. J. Phys. Rev. A 1992, 46, 6410
29. Bower, A. F. Applied Mechanics of Solids; CRC Press: Boca Raton, FL, 2009.
30. Parrinello, M.; Rahman, A. J. Appl. Phys. 1981, 52, 7182-7190
31. Agrawal, P. M.; Rice, B. M.; Thompson, D. L. J. Chem. Phys. 2003, 119, 9617-9627
32. Ramos, K. J.; Hooks, D. E.; Bahr, D. F. Philos. Mag. 2009, 89, 2381-2402
33. Conroy, M. W.; Oleynik, I. I.; Zybin, S. V.; White, C. T. J. Appl. Phys. 2008, 104, 113501
34. Birch, F. Phys. Rev. 1947, 71, 809-824