Importance of Polarization in Simulations of Condensed Phase Energetic Materials

استخراج پارامترهای نرخ واکنش آغازش و رشد (I&G) برای ماده منفجره Comp-B

One of the most important issues when working with energetic materials is their initiation. Of the various methods of energetic materials initiation in the military and civilian industries, shock initiation is of particular importance. Numerical and simulation study of the shock initiation of condensed phase explosives is related to models called burning rate models, which describe the conversi...

Numerical Simulations of Gas-phase Deflagration-t0-detonation Transition

prepared for the IMA Workshop on High-Speed Combustion in Gaseous and Condensed Phase Energetic Materials, Minneapolis, November 8–12, 1999

The Limits of Molecular Dynamics Applied to Condensed-Phase Energetic Materials

Molecular-dynamics simulations of some BaXF4 compounds.

We have carried out molecular-dynamics simulations on BaXF4 compounds, where X is Mg, Mn, or Zn. Ab initio potentials, with no adjustable parameters, were used to obtain short-range interactions between ion pairs. We found a polar ground-state structure which is in agreement with the A21am space group reported experimentally. We were able to reverse polarization in BaMgF4 at high temperatures, ...

Pressure induced phase transitions in PbTiO(3).

Recent theoretical simulations using density functional theory (DFT) and novel low temperature high energy x-ray diffraction experiments clearly show the existence of a high pressure morphotropic phase boundary (MPB) in pure PbTiO(3). The experiments show a richer phase diagram than the simulations, with multiple monoclinic phases (Pm and Cm) in the MPB region. In this paper we examine the MPB ...