The phase diagram of rdx (hexahydro-1,3,5-trinitro-s-triazine) under hydrostatic pressure

Baer, Bruce J.; Oxley, Jimmie C.; Nicol, Malcolm

doi:10.1080/08957959008201441

Cited by 72 publications

(85 citation statements)

References 9 publications

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“…This experiment allowed us to locate the triple point between RDX phases, as being approximately at 3.7 GPa and 466 K. Also, we found that: (i) both the - and the - transitions are irreversible at the phase boundaries and (ii) the -phase can decompose at high temperature without involving the -RDX. The results presented here clearly differ from previously reported results [7,8]. Although it is difficult to determine the source of these discrepancies, we believe that previous results could be affected by: (i) sample morphology; polycrystals or powders, (ii) nonhydrostaticity and pressure gradients, and (iii) interactions between the sample and pressure transmitting media.…”

Section: New Phase Diagram and Decomposition Of ε-Rdxcontrasting

confidence: 56%

“…All experiments were carried out at pressures ranging from 0 to ~7 GPa, and at temperatures ranging from ~295 K to 550 K. Identification of characteristic features in Raman spectra permitted determination of the boundaries between three phases. In Figure 3, we show new phase diagram of RDX [2], along with the previously published [7,8]. The Figure 3a is from this work and the lines represent the best fit to the experimental data; while the Figure 3b is from previous studies.…”

Section: New Phase Diagram and Decomposition Of ε-Rdxmentioning

confidence: 91%

“…The transition between these two phases takes place at ~ 4 GPa. Later on it was demonstrated that both phases transform to the other phase at high temperatures [7,8]. It was proposed that this new, a HP-HT phase is actually the -RDX, which was previously observed only at ambient pressure.…”

Section: Introductionmentioning

confidence: 98%

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Energetic materials under high pressures and temperatures: stability, polymorphism and decomposition of RDX

Dreger

2012

J. Phys.: Conf. Ser.

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Section: New Phase Diagram and Decomposition Of ε-Rdxcontrasting

confidence: 56%

Section: New Phase Diagram and Decomposition Of ε-Rdxmentioning

confidence: 91%

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Energetic materials under high pressures and temperatures: stability, polymorphism and decomposition of RDX

Dreger

2012

J. Phys.: Conf. Ser.

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“…5,9 A theoretical investigation of hydrostatic compression of ␣-RDX was also performed by Byrd and Rice 22 using density functional theory ͑DFT͒. Elastic properties of ␣-RDX have also been investigated by both experiment and theory.…”

Section: 5mentioning

confidence: 99%

Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine

Conroy

Oleynik

Zybin

et al. 2008

Journal of Applied Physics

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Constitutive relationships in the crystalline energetic material ␣-cyclotrimethylenetrinitramine ͑␣-RDX͒ have been investigated using first-principles density functional theory. The equilibrium properties of ␣-RDX including unit cell parameters and bulk modulus, as well as the hydrostatic equation of state ͑EOS͒, have been obtained and compared with available experimental data. The isotropic EOS has been extended to include the anisotropic response of ␣-RDX by performing uniaxial compressions normal to several low-index planes, ͕100͖, ͕010͖, ͕001͖, ͕110͖, ͕101͖, ͕011͖, and ͕111͖, in the Pbca space group. The uniaxial-compression data exhibit a considerable anisotropy in the principal stresses, changes in energy, band gaps, and shear stresses, which might play a role in the anisotropic behavior of ␣-RDX under shock loading.

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“…Previous studies experimentally and theoretically showed that α-RDX is stable below 3.77 GPa and 466 K 32,33 , and its conformational fluctuations are undetectable at ambient conditions 7…”

Section: Principle Of Lscgmentioning

confidence: 99%

A Limited Sample Coarse-Grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-Triazinane

et al. 2016

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Modeling the plastic deformation of crystalline materials by all atomistic methods remains a challenge, and large-scale methods, such as coarse-grained (CG) methods, are highly desirable. To overcome difficulty in constructing CG potentials for stiff molecular crystals by conventional approaches, we propose a limited sample coarse-grained (LSCG) strategy. We construct a CG potential of α-1,3,5-trinitro-1,3,5-triazinane (RDX), a widely used energetic material, and perform coarse-grained molecular dynamics (CGMD) simulations to validate the LSCG potential. We compare the calculated mechanical properties with other reported results. Results show that the LSCG method is effective when compared with the all atomic potentials and provides adequate insight into systems with larger scales. Therefore, through the LSCG method, the deformation mechanisms of α-RDX crystals under nanoindentation conditions are revealed by a series of CGMD simulations that resemble nanoindentation on its (100) surface with nano-holes sited differently. Valuable results are obtained and understood. That is, the stress around the nano-hole can trigger void collapses when the nano-hole is located at a shallow position directly beneath the indentation surface. At a location deeper than four times of the maximum impression depth, the stress around the hole is extremely weak to cause the void collapse. Most of the dislocation loops are found to be parallel to the (001) plane, which is attributed to the low slip threshold of the (010) [100] slip system. This result shows that the LSCG strategy can deal with much larger systems and reveal mechanisms on the mesoscale.

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The phase diagram of rdx (hexahydro-1,3,5-trinitro-s-triazine) under hydrostatic pressure

Cited by 72 publications

References 9 publications

Energetic materials under high pressures and temperatures: stability, polymorphism and decomposition of RDX

Energetic materials under high pressures and temperatures: stability, polymorphism and decomposition of RDX

Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine

A Limited Sample Coarse-Grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-Triazinane

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