Modeling of shock compression of RDX with defects

Kuklja, Maija M.; Kunz, A. Barry
April 2000
AIP Conference Proceedings;2000, Vol. 505 Issue 1, p401
Academic Journal
A first-principles theoretical modeling of basic defects (a molecular vacancy, a vacancy dimer, an edge dislocation, and a micro-crack) in organic explosive molecular crystals, particularly solid RDX (C[SUB3]H[SUB6]N[SUB6]O[SUB6]), is presented. It is established that shock compression changes the optical properties of both defect-free RDX and RDX with defects by narrowing the optical band gap. The lattice defects (especially dislocations) are identified with the so-called "hot spots" in triggering the explosive detonation. The nature of local electronic states introduced in the band gap by the edge dislocation and formed mainly by molecular orbitals of N-NO[SUB2] group is analyzed. Favorable conditions for RDX explosion as a result of shock compression are discussed.


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