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An Effect of Hydrostatic Compression on Defects in Energetic Materials: AB Initio Modeling Maija

Published online by Cambridge University Press:  10 February 2011

M. Kuklja  and
A. Barry Kunz
M. Kuklja
Affiliation:
Electrical Engineering Department, Michigan Technological University, 1400 Townsend Drive, Houghton, MI, 49931-1295, USA
A. Barry Kunz
Affiliation:
Electrical Engineering Department, Michigan Technological University, 1400 Townsend Drive, Houghton, MI, 49931-1295, USA
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Abstract

First-principle theoretical investigation of the basic defects such as a molecular vacancy, a vacancy dimer, an edge dislocation, and a micro-crack in organic explosive molecular crystals is presented. As an example we considered solid RDX (C3H6N6O6) which is well studied unstable solid. It was established that external hydrostatic pressure changes optical properties of defect-free RDX as well as of the crystal with defects narrowing the band gap. The lattice defects (especially dislocations) are identified with the so-called “hot spots.” The nature of local electronic states introduced in the band gap by the edge dislocation and formed mainly by molecular orbitals of N-NO2 group is analyzed. Favorable conditions for molecular dissociation due to electronic excitation are shown.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 347
Copyright
Copyright © Materials Research Society 1999

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References

1 Bowden, F.P. and Yoffe, Y.D., in Initiation and Growth of Explosion in Liquids and Solids, pp. 64–65. Cambrige, University Press, London (1952).Google Scholar
2 Materials of the 29th International Annual Conference of ICT and its proceedings: Energetic Materials -Production, Processing and Characterization , Karlsruhe, Germany, 1998.Google Scholar
3 Dremin, A.N., On the detonation theory, Chem. Phys. Reports, v.14 (12), p.1851–1870, 1995.Google Scholar
4 Dovesi, R., Saunders, V.R, Roetti, C., Causà, M., Harrison, N.M, Orlando, R., and Aprà, E., in CRYSTAL95 User's Manual, University of Torino, Torino (1996).Google Scholar
5 Kunz, A.B., J.Phys. Condens. Matter 6, 1233 (1994).Google Scholar
6 Kunz, A.B., Theor. Chim. Acta 84, 353 (1993).Google Scholar
7 Kunz, A.B., Phys. Rev. B, 53, N15, 9733–9738 (1996).Google Scholar
8 Choi, C.S. and Prince, E., Acta Crystallogr. B, 28, 2857 (1972).Google Scholar
9 Connick, W. and May, F.G.J., J. of Crystal Growth 5, 65–69 (1969).Google Scholar
10 Elban, W.L., Hoffsommer, J.C., and Armstrong, R.W., J. of Materials Science 19, 552–566 (1984); W.L. Elban and R.W.Armstrong in Proceedings of the 7th Symposium (International) on Detonation, Annapolis, MD, 1981 (Silver Spring, MD, 1982, NSWC MP 82-334), p.976.Google Scholar
11 Halfpenny, P.J., Roberts, K.J., and Sherwood, J.N., J. of Mater. Science 19, 1629–1637 (1984).Google Scholar
12 Kuklja, M.M. and Kunz, A.B., Hydrostatic compression of the perfect RDX and the crystal with the vacancy, J.of Appl.Phys. (submitted), 1998.Google Scholar
13 Dremin, A.N., Savrov, S.D., Trofimov, V.S., and Shvedov, K.K., in Detonacionnye volny v kondensirovannyh sredah (Detonation waves in condensed matter), Izd. Nauka, Moscow (1970).Google Scholar
14 Kanel, G.I., Razorenov, S.V., Utkin, A.V. and Fortov, V.E., in Udarno-volnovye yavlenija v kondensirovannyh sredah (Impact-wave phenomena in condensed matter), Yanus-K, Moscow (1996).Google Scholar
15 Zeldovich, Ia.B., Kompaneets, A.S., Theory of Detonation, Academic Press, New York (1960).Google Scholar
16 Gilman, J.J., Philosophical Magazine B, 71, N6, 1057–1068 (1995).Google Scholar
17 Gilman, J.J., in Shock Compression of Condensed Matter - 1989, ed. by Schmidt, S.C., Johnson, J.N., and Davidson, L.W. (New York, Elsevier), p. 267.Google Scholar
18 Gao, G., Pandey, R., and Kunz, A.B., in Structure and Properties of Energetic Materials, Materials Research Society Symposium Proceedings, ed. by Liedenberg, D.H., Armstrong, R.W., and Gilman, J.J., (Pittsburgh, Pennsylvania, 1993) v. 296, 149–155.Google Scholar
19 Orloff, M.K., Mullen, P.A., and Rauch, F.C., J.Phys. Chem, v.74 (10), p.2189–2192 (1970).Google Scholar
20 Marinkas, P.L., J. of Luminescence 15, p.57–67 (1977).Google Scholar