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Simulation study of the elastic mechanical properties of HMX

Description: Results of calculations of the elastic mechanical response of crystalline HMX polymorphs are summarized. The work is based on atomistic molecular dynamics and Monte Carlo simulations. Principal achievements are: (1) prediction of room temperature and pressure elastic tensors for {beta}-, {alpha}- and {delta}-HMX; (2) calculation of room temperature isotherms for each polymorph; (3) extraction of initial bulk modulus and pressure derivative from the isotherm; and (4) 'discovery' of a pressure induced phase transition in {alpha}-HMX (preliminary result). Details of the work, and implications, will be discussed.
Date: January 1, 2002
Creator: Sewell, T. D. (Thomas D.)
Partner: UNT Libraries Government Documents Department

Complete equation of state for [beta]-HMX and implications for initiation

Description: A thermodynamically consistent equation of state for {beta}-HMX, the stable ambient polymorph of HMX, is developed that fits isothermal compression data and the temperature dependence of the specific heat computed from molecular dynamics. The equation of state is used to assess hot-spot conditions that would result from hydrodynamic pore collapse in a shock-to-detonation transition. The hot-spot temperature is determined as a function of shock strength by solving two Riemann problems in sequence: first for the velocity and density of the jet formed when the shock overtakes the pore, and second for the stagnation state when the jet impacts the far side of the pore. For a shock pressure below 5 GPa, the stagnation temperature from the jet is below the melt temperature at ambient pressure and hence insufficient for rapid reaction. Consequently for weak shocks a dissipation mechanism in addition to shock heating is needed to generate hot spots. When the stagnation temperature is sufficiently high for rapid reaction, the shock emanating from the hot spot is computed, assuming aconstant volume burn. For initial shocks below 20 GPa, the temperature behind the second shock is below 1000K and would not propagate a detonation wave. This analysis, based solely on the equation of state of the explosive, can serve as a check on mesoscale simulations of initiation in a plastic-bonded explosive.
Date: January 1, 2003
Creator: Sewell, T. D. (Thomas D.) & Menikoff, Ralph
Partner: UNT Libraries Government Documents Department

Elastic properties of HMX.

Description: Atomistic molecular dynamics simulations have been used to calculate isothermal elastic properties for {beta}-, {alpha}-, and {delta}-HMX. The complete elastic tensor for each polymorph was determined at room temperature and pressure via analysis of microscopic strain fluctuations using formalism due to Rahman and Parrinello [J. Chem. Phys. 76,2662 (1982)]. Additionally, the isothermal compression curve was computed for {beta}-HMX for 0 {le} p {le} 10.6 GPa; the bulk modulus K and its pressure derivative K{prime} were obtained from two fitting forms employed previously in experimental studies of the {beta}-HMX equation of state. Overall, the results indicate good agreement between the bulk modulus predicted from the measured and calculated compression curves. The bulk modulus determined directly from the elastic tensor of {beta}-HMX is in significant disagreement with the compression curve-based results. The explanation for this discrepancy is an area of current research.
Date: January 1, 2001
Creator: Sewell, T. D. (Thomas D.); Bedrov, D. (Dmitry); Menikoff, Ralph & Smith, G. D. (Grant D.)
Partner: UNT Libraries Government Documents Department