Simulations of Deformation Processes in Energetic Materials

Bouma, R.H.B.; Heijden, A.E.D.M. van der; Sewell, Thomas D.; Thompson, Donald L.

doi:10.5772/24888

Cited by 9 publications

(3 citation statements)

References 114 publications

(93 reference statements)

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“…[60][61][62]. Applications of MD to energetic materials are discussed in relatively recent review articles [63,64]. Arguably the most demanding aspect of an MD simulation is the need for accurate but computationally affordable interatomic forces.…”

Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulations of the Collapse of a Cylindrical Pore in the Energetic Material α-RDX

Eason

Sewell

2015

J. dynamic behavior mater.

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Molecular dynamics simulations were used to study the shock-induced collapse of cylindrical pores in oriented single crystals of the energetic material a-1,3,5-trinitroperhydro-1,3,5-triazine (a-RDX). The shock propagation direction was parallel to the [100] crystal direction and the cylinder axis of the initially 35.0 nm diameter pore was parallel to [010]. Features of the collapse were studied for Rankine-Hugoniot shock pressures P s = 9.71, 24.00, and 42.48 GPa. Pore collapse for the weak shock is dominated by visco-plastic deformation in which the pore pinches shut without jet formation and with little penetration of the upstream material into the downstream pore wall. For the strong shock the collapse is hydrodynamiclike and results in the formation of a jet that penetrates significantly into the downstream pore wall. Material flow during collapse was characterized by examining the spread and mixing of sets of initially contiguous molecules and evolution of local velocity fields. Local disorder during collapse was assessed using time autocorrelation functions for molecular rotation. Energy deposition and localization was studied using spatial maps of temperature and pressure calculated as functions of time.

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Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulations of the Collapse of a Cylindrical Pore in the Energetic Material α-RDX

Eason

Sewell

2015

J. dynamic behavior mater.

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“…Here, we focus on the mechanical and tribological properties of hexahydro-1,3,5-trinitro-s-triazine (RDX) determined by nanoindentation (NI) and molecular dynamics (MD). RDX is a powerful explosive that has been the subject of numerous experimental and modeling studies, including those centering on its crystal structure, − mechanical and tribological properties, − and elastic–plastic behavior under various loading conditions. − Figure shows the molecular and crystal structure of RDX. A molecule of RDX consists of alternating carbon and nitrogen atoms arranged in a six-sided ring.…”

Section: Introductionmentioning

confidence: 99%

Nanomechanics of RDX Single Crystals by Force–Displacement Measurements and Molecular Dynamics Simulations

Weingarten

Sausa

2015

J. Phys. Chem. A

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Nanoenergetic material modifications for enhanced performance and stability require an understanding of the mechanical properties and molecular structure-property relationships of materials. We investigate the mechanical and tribological properties of single-crystal hexahydro-1,3,5-trinitro-s-triazine (RDX) by force-displacement microscopy and molecular dynamics (MD). Our MD simulations reveal the RDX reduced modulus (Er) depends on the particular crystallographic surface. The predicted Er values for the respective (210) and (001) surfaces are 26.8 and 21.0 GPa. Further, our simulations reveal a symmetric and fairly localized deformation occurring on the (001) surface compared to an asymmetric deformation on the (210) surface. The predicted hardness (H) values are nearly equal for both surfaces. The predicted Er and H values are ∼33% and 17% greater than the respective experimental values of 0.798 ± 0.030 GPa and 22.9 ± 0.7 GPa for the (210) surface and even larger than those reported previously. Our experimental H and Er values are ∼19% and 9% greater than those reported previously for the (210) surface. The difference between the experimental values reported here and elsewhere stems in part from an inaccurate determination of the contact area. We employ the parameter √H/Er, which is independent of area, as a means to compare present and past results, and find excellent agreement, within a few percent, between our predicted and experimental results and between our results and those obtained from previous nanoindentation experiments. Also, we performed nanoscratch simulations of the (210) and (001) surfaces and nanoscratch tests on the (210) surface and present values of the dynamic coefficient of deformation friction.

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“…The explicit dynamic code AUTODYN is adopted to simulate expansion of the tube and compute a proper core load. AUTODYN is a hydrocode program that is especially suited to solve the interaction problems of different systems of structure, liquid, and gas together, as found in many studies of high explosive simulation [11][12][13][14][15]. To verify the accuracy of the developed model, the numerical results were compared to experimental ballistic test results for different explosive load conditions.…”

Section: Shock and Vibrationmentioning

confidence: 99%

Development of a Numerical Model for an Expanding Tube with Linear Explosive Using AUTODYN

Choi

Lee

Kong

2014

Shock and Vibration

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Pyrotechnic devices have been employed in satellite launch vehicle missions, generally for the separation of structural subsystems such as stage and satellite separation. Expanding tubes are linear explosives enclosed by an oval steel tube and have been widely used for pyrotechnic joint separation systems. A numerical model is proposed for the prediction of the proper load of an expanding tube using a nonlinear dynamic analysis code, AUTODYN 2D and 3D. To compute a proper core load, numerical models of the open-ended steel tube and mild detonating tube encasing a high explosive were developed and compared with experimental results. 2D and 3D computational results showed good correlation with ballistic test results. The model will provide more flexibility in expanding tube design, leading to economic benefits in the overall expanding tube development procedure.

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Simulations of Deformation Processes in Energetic Materials

Cited by 9 publications

References 114 publications

Molecular Dynamics Simulations of the Collapse of a Cylindrical Pore in the Energetic Material α-RDX

Molecular Dynamics Simulations of the Collapse of a Cylindrical Pore in the Energetic Material α-RDX

Nanomechanics of RDX Single Crystals by Force–Displacement Measurements and Molecular Dynamics Simulations

Development of a Numerical Model for an Expanding Tube with Linear Explosive Using AUTODYN

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