Bulletin of the American Physical Society
19th Biennial Conference of the APS Topical Group on Shock Compression of Condensed Matter
Volume 60, Number 8
Sunday–Friday, June 14–19, 2015; Tampa, Florida
Session Y3: Equation of State X: Energetic Materials |
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Chair: Gerrit Sutherland, Army Research Laboratory, Patrick Bowden, Los Alamos National Laboratory Room: Grand G |
Friday, June 19, 2015 9:15AM - 9:30AM |
Y3.00001: Equation of state formulation for unreacted solid high explosives, PETN and HMX Kunihito Nagayama Equation of state (EOS) for unreacted explosives has been formulated thermodynamically aiming at using with numerical code of SDT processes. A generalized form of EOS is given in terms of p-v-E from the available static isothermal compression curve with non-constant specific heat, and arbitrary Gr\"{u}neisen volume function. In this paper, a procedure of providing p-v-E EOS is developed based on the specific heat at constant volume as a function of entropy, Gr\"{u}neisen volume function, together with Birch-Murnagan form of the isotherm. Material function of EOS and shock Hugoniot for PETN and HMX has been calculated, which is compared with the experimental data of shock-particle velocity Hugoniot. Dependence of shock pressure and temperature on the Gr\"{u}neisen volume function is discussed. Insensitivity of the shock-particle velocity relationship to functional form of Gr\"{u}neisen volume function is also shown. [Preview Abstract] |
Friday, June 19, 2015 9:30AM - 9:45AM |
Y3.00002: The Anisotropic Dynamic Response of Ultrafast Shocked Single Crystal PETN and Beta-HMX Joseph Zaug, Michael Armstrong, Jonathan Crowhurst, Ryan Austin, Louis Ferranti, Laurence Fried, Sorin Bastea We report results from ultrafast shockwave experiments conducted on single crystal high explosives. Experimental results consist of 12 picosecond time-resolved dynamic response wave profile data, (ultrafast time-domain interferometry -TDI), which are used to validate calculations of anisotropic stress-strain behavior of shocked loaded energetic materials. In addition, here we present unreacted equations of state data from PETN and beta-HMX up to higher pressures than previously reported, which are used to extend the predictive confidence of hydrodynamic simulations. Our previous results derived from a 360 ps drive duration yielded anisotropic elastic wave response in single crystal beta-HMX ((110) and (010) impact planes). Here we provide results using a 3x longer drive duration to probe the plastic response regime of these materials. We compare our ultrafast time domain interferometry (TDI) results with previous gun platform results. Ultrafast time scale resolution TDI measurements further guide the development of continuum models aimed to study pore collapse and energy localization in shock-compressed crystals of beta-HMX. [Preview Abstract] |
Friday, June 19, 2015 9:45AM - 10:00AM |
Y3.00003: Modeling the material strength and equations of state of beta-HMX from both first-principles calculations and molecular dynamics simulations Qing Peng, Guangyu Wang, G.R. Liu, Suvranu De We investigate the elastic constants and equations of state (EOS) of the $\beta$-polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using density functional theory (DFT) calculations. The combination of vdW-DF2 van der Waals functionals and PBE exchange-correlation functionals gives optimized results. The DFT results are used to optimize the Reactive Force Field (ReaxFF). The material strength and EOS of beta-HMX at finite temperatures are then predicted from ReaxFF molecular dynamics simulations. Our results suggest that the optimized ReaxFF predicts the mechanics and EOS of beta-HMX well. [Preview Abstract] |
Friday, June 19, 2015 10:00AM - 10:15AM |
Y3.00004: First Principles Equations of State of LLM-105 Riad Manaa Equations of states (EOS) of unreacted energetic materials extending to high-pressure and temperatures regimes are provide fundamental information about the associated thermodynamic properties of these materials at extreme conditions. Using dispersion-corrected density functional theoretical calculations, we performed large-scale constant-volume, constant-pressure and temperature molecular dynamics simulations on crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105) for pressures ranging from ambient to 35 GPa, and temperatures ranging from 300 K to 1400 K. These calculations allowed us to construct an unreacted P-V-T EOS and obtain bulk modulus for each P-V isotherm. We also obtained the thermal expansion coefficient of LLM-105 in the temperature range of this study. Finally, we conducted a quantum-based molecular dynamics study at the C-J point to characterize the decomposition products of reacting LLM-105 at complete reactivity condition. [Preview Abstract] |
Friday, June 19, 2015 10:15AM - 10:30AM |
Y3.00005: Equation of State of Triaminotrinitrobenzene (TATB) up to 75 GPa Raja Chellappa, Dana Dattelbaum The energetic properties of triaminotrinitrobenzene (TATB) combined with its insensitivity makes it an attractive candidate for advanced munition applications. Understanding the effect of pressure (P) and temperature (T) on structure-property relationship of TATB and measurement of thermodynamic quantities (bulk modulus and its derivative, Gr\"{u}neisen coefficient, and others) is essential for high level predictive modeling. The P-V isotherm for TATB is currently available only up to 13 GPa. In this work, synchrotron XRD measurements on TATB powder under hydrostatic conditions (Ne medium) were performed up to 75 GPa and we will present a revision of equation of state and discuss evidence for phase transformations at $\sim$ 30 GPa and $\sim$ 60 GPa based on these new measurements. [Preview Abstract] |
Friday, June 19, 2015 10:30AM - 10:45AM |
Y3.00006: On the shock response of Kel-F 81 David Wood, Gareth Appleby-Thomas, Brianna Fitzmaurice, Amer Hameed, Jeremy Millett, Paul Hazell The polymeric material Kel-F (PCTFE) has found a useful niche in explosive research due to the similar in its density to that used of polymers used in explosive binders. Consequently, it is often employed as an explosive simulant material. Knowledge of shock propagation in explosives is of paramount importance from a safety perspective--both in terms of reaction to a designed stimulus and to off-normal (accident) events. To this end, as part of a more general investigation into the relationship between polymeric structure and high strain-rate response, in this paper the dynamic response of Kel-F 81 has been investigated via a series of plate-impact experiments. [Preview Abstract] |
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