A First-Principles Study of Phase Transition of Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine (HMX) under Static Compression

Abstract:

The issue of HMX phase transition under hydrostatic compression is not clear and experiments show conflicting results. Effective solution via first-principles simulation is challenged by difficulty of accurate prediction of Van der Waals interaction, which exists ubiquitously and is crucial for determining the structure of molecules and condensed matter. We have contributed to this by constructing a set of pseudopotentials and pseudoatomic orbital basis, specialized for molecular systems with C/H/N/O elements. The reliability of the method is verified from the interaction energies of 45 complexes (comparing to the results of coupled cluster with singles and doubles (Triple) (CCSD)(T)) and the crystalline structures of 7 typical explosives (comparing to experiments). Using this method, we complete the phase diagram of HMX under static compression up to 50 GPa. We make it clear that no β→δ/ε→δ phase transition occurs at 27 GPa, which has long been a hot debate in experiments. A possible γ→β phase transition is found at around 2.10 GPa in the environment of vapour. We have also predicted the equation of states for α-, δ-, and γ-HMX, which are experimentally absent.

• Periodical: Solid State Phenomena (Volume 258)
• Pages: 33-36
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.258.33
• Online since: December 2016
• Authors: Lei Zhang, Sheng Li Jiang, Jun Chen*
• Keywords: Equations of State, HASEM, HMX, Phase Transition

References

[1] R.K. Weese, J.L. Maienschein and C.T. Perrino: Thermochim Acta Vol. 401 (2003), p.1.

[2] C. -S. Yoo and H. Cynn: J Chem Phys Vol. 111 (1999), p.10229.

[3] M. Pravica, M. Galley, E. Kim, P. Weck and Z. Liu: Chem Phys Lett Vol. 500 (2010), p.28.

[4] D.E. Hare, J.W. Forbes, D.B. Reisman and J.J. Dick: App Phys Lett Vol. 85 (2004), p.949.

[5] D.E. Hooks, D.B. Hayes, D.E. Hare, D.B. Reisman, K.S. Vandersall, J.W. Forbes and C.A. Hall: J App Phys Vol. 99 (2006), p.124901.

[6] J.M. Zaug, M.R. Armstrong, J.C. Crowhurst, L. Feranti, R. Swan, R. Gross, N.E. Teshlich, R. M. Wall, A. Austin and L.E. Fried, editors. Ultrafast Dynamic Response of Single Crystal PETN and Beta-HMX. International Detonation Symposium 15; 2014; San Francisco: SciTech Connect.

DOI: 10.1063/1.4971500

[7] Information on http: /www. caep-scns. ac. cn/ruanjian. php?id=62.

[8] J.A. Nelder and R. Mead: The Computer Journal Vol. 7 (1965), pp.308-13.

[9] H.H. Cady, A.C. Larson and D.T. Cromer: Acta Cryst Vol. 16 (1963), p.617.

[10] C.S. Choi and H.P.A. Boutin: Acta Cryst, Sect B Vol. 26 (1970), p.1235.

[11] P. Main, R.E. Cobbledick and R.W.H. Small: Acta Cryst, Sect C Vol. 41 (1985), p.1351.

[12] R.E. Cobbledick and R.W.H. Small: Acta Cryst, Sect B Vol. 30 (1974), p. (1918).

[13] H.H. CADY and A.C. LARSON: Acta Cryst Vol. 18 (1965), p.

[14] C.S. CHOI and E. Prince: Acta Cryst Vol. B28 (1972), p.2857.

[15] J. Evers, T.M. Klapötke, P. Mayer, G. Oehlinger and J. Welch: Inorg Chem Vol. 45 (2006), p.4996.

[16] G. Kresse and J. Furthmüller: Phys Rev B Vol. 54 (1996), p.11169.

[17] J.C. Gump and S.M. Peiris: J App Phys Vol. 97 (2005), p.053513.

[18] B. Olinger, B. Roof and H. Cady, editors. The linear and volume compression of β-HMX and RDX. Proc Symposium (Intern) on High Dynamic Pressures; (1978).

[19] H.H. Cady and L.C. Smith, in: Studies on the polymorphs of HMX (Los Alamos Scientific Laboratory of the University of California, Los Alamos, N.M. 1962).

[20] F. Goetz, T.B. Brill and J.R. Ferraro: J Chem Phys Vol. 82 (1978), p. (1912).

[21] T.R. Gibbs and A. Popolato, in: LASL explosive property data (University of California Press, Berkeley and Los Angeles, California 1980).

DOI: 10.1525/9780520313743

[22] C.N.R. Rao and J.R. Ferraro, in: Spectroscopy in Inorganic Chemistry V2 (Academic Press, New York and London 1971).