Ab initio equation of state of the organic molecular crystal: β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

Journal of Physical Chemistry A

Volumn 114, Issue 16, 2010, Pages 5372-5376

  Zerilli, Frank J ^a   Kuklja, Maija M ^b  

^a NAVAL SURFACE WARFARE CENTER   (United States)

^b UNIVERSITY OF MARYLAND   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

300-K ISOTHERMS; AB INITIO; COMPUTATIONAL APPROACH; EQUATION OF STATE; FIRST-PRINCIPLES; MECHANICAL COMPRESSION; MOLECULAR MATERIALS; ORGANIC MOLECULAR CRYSTAL; PREDICTIVE POWER; PRESSURE VOLUME RELATIONS; SPECIFIC VOLUME; THERMODYNAMICALLY COMPLETE EQUATIONS; VIBRATIONAL CONTRIBUTIONS; VOLUMETRIC THERMAL EXPANSION;

ATMOSPHERIC PRESSURE; EQUATIONS OF STATE; MOLECULAR CRYSTALS; QUANTUM THEORY;

THERMAL EXPANSION;

AZOCINE DERIVATIVE; OCTOGEN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS; VIBRATION; X RAY CRYSTALLOGRAPHY;

AZOCINES; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; MODELS, MOLECULAR; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS; VIBRATION;

EID: 77951609697     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp911767q     Document Type: Article

References (28)

1. Cady, H. H.; Smith, L. C. Studies on the Polymorphs of HMX, Los Alamos National Laboratory Report No. LAMS-2652, 1961.
2. Zerilli, F. J.; Kuklja, M. M. J. Phys. Chem. A 2006, 110, 5173-5179
3. Kuklja, M. M.; Zerilli, F. J.; Peiris, S. M. J. Chem. Phys. 2003, 118, 11073-11078
4. Zerilli, F. J.; Hooper, J.; Kuklja, M. M. J. Chem. Phys. 2007, 126, 114701
5. Zhu, W.; Zhang, X.; Wei, T.; Xiao, H. Theor. Chem. Acc. 2009, 124, 179-186
6. Conroy, M. W.; Oleynik, I. I.; Zybin, S. V.; White, C. T. J. Appl. Phys. 2008, 104 053506
7. Byrd, E. F. C.; Rice, B. M. J. Phys. Chem. C 2007, 111, 2787-2796
8. Zerilli, F. J.; Kuklja, M. M. J. Phys. Chem. A 2007, 111, 1721-1725
9. Choi, C. S.; Boutin, H. P. Acta Crystallogr., Sect. B: Struct. Sci. 1970, 26, 1235
10. Cady, H. H.; Larson, A. C.; Cromer, D. T. Acta Crystallogr. 1963, 16, 617
11. Eiland, P. R.; Pepinsky, R. Z. Kristallogr. 1955, 106, 273
12. Dovesi, R.; Saunders, V. R.; Roetti, C.; Causà, M.; Harrison, N. M.; Orlando, R.; Zicovich-Wilson, C. M. CRYSTAL 98 User's Manual, Theoretical Chemistry Group; University of Torino: Torino, 1998
13. Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL: A computational tool for solid state chemistry and physics, Theoretical Chemistry Group, University of Torino, Italy, and Computational Materials Science Group, CCLRC Daresbury Laboratory, U.K., 2003; available from http://www.crystal.unito.it/.
14. Gonze, X.; Beuken, J. M.; Caracas, R.; Detraux, F.; Fuchs, M.; Rignanese, G. M.; Sindic, L.; Verstraete, M.; Zerah, G.; Jollet, F.; Torrent, M.; Roy, A.; Mikami, M.; Ghosez, P.; Raty, J. Y.; Allan, D. C. Comput. Mater. Sci. 2002, 25, 478-492
15. Nelder, J. A.; Mead, R. Comput. J. 1965, 7, 308
16. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes; Cambridge University Press: New York, 1989.
17. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
18. Perdew, P.; Wang, Y. Phys. Rev. B 1992, 45, 13244
19. Khein, A.; Allan, D. C. Troullier-Martins Pseudopotentials [online]: The ABINIT Project, 1995; available from http://www.abinit.org/Psps.
20. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993
21. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188
22. Yoo, C. S.; Cynn, H. J. Chem. Phys. 1999, 111, 10229-10235
23. Gump, J. C.; Peiris, S. M. J. Appl. Phys. 2005, 97 053513
24. Olinger, B.; Roof, B.; Cady, H. Actes du Symposium International sur le Comportement des Milieux Denses sour Hautes Pressions Dynamiques; Commissariat à l'Energie Atomique Centre d'Etudes Nucléaires de Saclay, Paris, 1978.
25. Smith, B. D.; Ramsburg, M. S.; Harrison, J. M. Specific Heats of HMX and RDX by the Differential Scanning Calorimetric Technique, Naval Weapons Laboratory Report No. TR-2475, 1970.
26. Shoemaker, R. L.; Stark, J. A.; Taylor, R. E. High Temp.-High Pressures 1985, 17, 423-435
27. Hanson-Parr, D. M.; Parr, T. P. J. Energ. Mater. 1999, 17, 1-47
28. Weese, R. K.; Burnham, A. K. Propellants, Explos., Pyrotech. 2005, 30, 344-350