Thermomechanical properties and equation of state for the γ-polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine

Josyula, Kartik; Rahul, *; De, Suvranu

doi:10.1039/c4ra06869f

Cited by 7 publications

(4 citation statements)

References 31 publications

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“…[45] method in combination with the SB potential to accurately predict heat capacity values for RDX in this temperature and pressure regime. This class of caloric properties is thus added to the list of previously well‐predicted properties [31, 46–53], as described earlier.…”

Section: Resultsmentioning

confidence: 99%

“…Despite the fact that this potential was not specifically developed for the case of RDX it has been demonstrated to be transferrable to this crystal. Overall, a broad set of properties for both RDX [46] and HMX [32][33] crystals have been simulated using the SB potential including structural and dislocation nucleation properties [46][47], elastic properties [48], thermal expansion [49], vibrational [31], phase transitions [46,[50][51], or the response of the EMs to propagation of shock waves [52][53].…”

Section: Force Field Modelsmentioning

confidence: 99%

“…The DFT-predicted values are also only slightly smaller than the AI-MC-NPT data, a fact that reinforces the overall capabilities of the Smith et al [45] method in combination with the SB potential to accurately predict heat capacity values for RDX in this temperature and pressure regime. This class of caloric properties is thus added to the list of previously well-predicted properties [31,[46][47][48][49][50][51][52][53], as described earlier.…”

Section: Heat Capacities Of α-Rdx At Standard Ambient Pressurementioning

confidence: 99%

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Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials

Sorescu

Larentzos

Rice

et al. 2022

Propellants Explo Pyrotec

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Availability of heat capacity as a function of pressure and temperature is an essential prerequisite for development of a computational multiscale strategy capable to address the evolution of microstructure and energy release in advanced high energy density materials. In the case of 1,3,5‐trinitro‐1,3,5‐triazinane (RDX) and 1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocane (HMX) systems as two of the most studied energetic materials, there are substantial gaps in experimental data, with available heat capacities values distributed only in a region close to standard ambient conditions. In this study we demonstrate how these major experimental limitations can be addressed in the case of the RDX and HMX systems based on the combined use of classical and quantum mechanical calculations. We show that by considering ideal gas properties evaluated using quantum mechanical methods, and residual properties obtained from molecular simulations using fully flexible atomistic force field models, excellent agreement can be obtained for the predicted heat capacities to the most recent experimental values. An important advantage of the current computational methodology is that it allows evaluation of both constant‐volume and constant‐pressure heat capacities for a broad interval of temperatures and pressures, which encompasses solid and liquid phases conditions. In the case of the solid α and γ phases of RDX and the β phase of HMX, the predicted results follow closely both the available experimental data at standard ambient conditions and the results obtained using density functional theory calculations at high pressures, a regime where experimental data are not available. A perspective to expand the current methodology is also discussed.

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Section: Resultsmentioning

confidence: 99%

Section: Force Field Modelsmentioning

confidence: 99%

Section: Heat Capacities Of α-Rdx At Standard Ambient Pressurementioning

confidence: 99%

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Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials

Sorescu

Larentzos

Rice

et al. 2022

Propellants Explo Pyrotec

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“…The lattice parameters and densities of both the polymorphs are given in Table 1. Davidson et al (2008) The elasticity tensor moduli of α-RDX under ambient condition are taken from the experimental work of Haussühl (2001), whereas, that of γ-RDX at 300K and 5.2GPa are calculated using molecular dynamics simulations (Munday et al, 2011;Josyula et al, 2014). The coefficients of elasticity tensor in Voigt notation and the parameters of thirdorder Birch-Murnaghan equation of state (BMEOS) for the two polymorphs are given in Table 2.…”

Section: Model Parametersmentioning

confidence: 99%

A phase-field model for shock-induced α-γ phase transition of RDX

Rahul

2017

International Journal of Plasticity

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A thermodynamically consistent continuum phase-field model has been developed to investigate the role of shock-induced solid-solid phase transformation in the deformation mechanisms of molecular single crystals. The effects of microstructural evolution and phase transformation are distinguished and modeled within a crystal plasticity framework that is developed for single crystals at high strain rate. When applied to 1,3,5trinitroperhydro-1,3,5-triazine (RDX) single crystal, the model predicts α-γ phase transition within the experimentally observed range of shock stresses. Phase-field simulations suggest that the α-γ phase transition requires finite time to occur, where plasticity tends to delay the transition. Phase transformation is associated with stress relaxation, and increased temperature rise and associated shock-sensitivity. The shock response of α-γ phase transition is orientation dependent.

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Elasticity of Crystalline Molecular Explosives

Hooks

Ramos

Bolme

et al. 2015

Propellants Explo Pyrotec

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Crystalline molecular explosives are key components of engineered explosive formulations. In precision applications a high degree of consistency and predictability is desired under a range of conditions to a variety of stimuli. Prediction of behaviors from mechanical response and failure to detonation initiation and detonation performance of the material is linked to accurate knowledge of the material structure and first stage of deformation: elasticity. The elastic response of pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), and cyclotetramethylene tetranitramine (HMX), including aspects of material and measurement variability, and computational methods are described in detail. Experimental determinations of elastic tensors are compared, and an evaluation of sources of error is presented. Computed elastic constants are also compared for these materials and for triaminotrinitrobenzene (TATB), for which there are no measurements.

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Thermomechanical properties and equation of state for the γ-polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine

Abstract: This work predicts the elastic modulus tensor, equation of state, and coefficients of thermal expansion at all stable thermodynamic states for γ-RDX. The work provides substantial material information for continuum modeling of RDX.

Cited by 7 publications

References 31 publications

Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials

Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials

A phase-field model for shock-induced α-γ phase transition of RDX

Elasticity of Crystalline Molecular Explosives

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