Ab initio equation of state for β-HMX

AIP Conference Proceedings

Volumn 955, Issue , 2007, Pages 437-440

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

^a NAVAL SURFACE WARFARE CENTER   (United States)

^b NATIONAL SCIENCE FOUNDATION   (United States)

Author keywords

Ab initio calculations; DFT; Equation of state; Hartree fock; Organic molecular crystal

Indexed keywords

EID: 71849120267     PISSN: 0094243X     EISSN: 15517616     Source Type: Conference Proceeding    
DOI: 10.1063/1.2833088     Document Type: Conference Paper

References (21)

1. F.J. Zerilli and M. M. Kuklja, J. Phys. Chem. A 111 (9), 1721 (2007).
2. R. Dovesi, V. R. Saunders, C. Roetti, M. Causà, N. M. Harrison, R. Orlando, and C. M. Zicovich-Wilson, CRYSTAL 98 User's Manual [online]: Theoretical Chemistry Group, University of Torino, Torino, 1998.
3. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, P. D'Arco, and M. Llunell, CRYSTAL: A computational tool for solid state chemistry and physics [online]: Theoretical Chemistry Group, University of Torino, and Computational Materials Science Group, CCLRC Daresbury Laboratory, 2003. Available from http://www.crystal.unito.it/ [Accessed June 2, 2005].
4. F. J. Zerilli and M. M. Kuklja, in Shock Compression of Condensed Matter - 2003, edited by M. D. Furnish, Y. M. Gupta, and J. W. Forbes (AIP Conference Proceedings 706, American Institute of Physics, Melville, New York, 2004), pp. 123;
5. M. M. Kuklja, F. J. Zerilli, and S. M. Peiris, J. Chem. Phys. 118(24), 11073(2003).
6. F. J. Zerilli and M. M. Kuklja, J. Phys. Chem. A 110 (15), 5173(2006).
7. X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J. Y. Raty, and D. C. Allan, Computational Materials Science 25 (3), 478 (2002).
8. C. S. Choi and H. P. Boutin, Acta Crystallogr. B 26, 1235 (1970).
9. H. H. Cady, A. C. Larson, and D. T. Cromer, Acta Crystall. 16, 617(1963).
10. P. R. Eiland and R. Pepinsky, Z. Kristallogr. 106, 273 (1955).
11. H. H. Cady and L. C. Smith, Los Alamos National Laboratory Report No. LAMS-2652, 1961.
12. A. Khein and D. C. Allan, Troullier-Martins pseudopotentials [online]: The ABINIT Project, 1995. Available from http://www.abinit.org/Psps [Accessed 11 May 2005].
13. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
14. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188(1976).
15. C. S. Yoo and H. Cynn, J. Chem. Phys. 111 (22), 10229 (1999).
16. J. C. Gump and S. M. Peiris, J. Appl. Phys. 97 (5), 053513 (2005).
17. B. Olinger, B. Roof, and H. Cady, in Actes du Symposium International sur le Comportement des Milieux Denses sour Hautes Pressions Dynamiques (Editions du Commissariat à l'Energie Atomique Centre d'Etudes Nucléaires de Saclay, Paris, 1978).
18. B. D. Smith, M. S. Ramsburg, and J. M. Harrison, Naval Weapons Laboratory Technical Report No. TR-2475, 1970.
19. R. L. Shoemaker, J. A. Stark, and R. E. Taylor, High Temperatures - High Pressures 17, 423 (1985).
20. D. M. Hanson-Parr and T. P. Parr, J. Energetic Mater. 17, 1 (1999).
21. R. K. Weese and A. K. Burnham, Propellants Explosives Pyrotechnics 30 (5), 344 (2005).