Generalized stacking fault energy surfaces in the molecular crystal αRDX

Munday, Lynn; Solares, Santiago D.; Chung, Peter W.

doi:10.1080/14786435.2012.685191

Cited by 31 publications

(43 citation statements)

References 31 publications

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“…Hooks and co-workers examined a-RDX (hereafter, RDX) shock response using impact experiments [38], identified deformation mechanisms using nanoindentation [39], and studied decomposition using time-resolved emission spectroscopy [40]. Munday et al [57] calculated generalized stacking fault energy surfaces using MD simulations to identify likely cleavage planes and slip planes to predict whether a given slip system will be brittle or ductile. [39,58] indicate this is a slip system.…”

Section: Introductionmentioning

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: Introductionmentioning

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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“…In table 3, values for the anisotropic prelogarithmic factor, , are given for several slip systems reported on by Munday (7), Munday et al (8), and Mathew et al (9). Isotropic values are also given using the Voigt and Reuss averages.…”

Section: Anisotropic Elastic Dislocation Line Energymentioning

confidence: 99%

“…Generalized stacking fault (GSF) energy surfaces for two αRDX slip systems are shown in figure 7 for the (010) slip plane (7,8 The (010)[100] GSF surface in figure 7 has a local energy minimum indicating a stable stacking fault configuration for this slip system. In the case of dislocation nucleation, a stable stacking fault means a partial dislocation will be emitted from the crack tip.…”

Section: Anisotropic Dislocation Nucleationmentioning

confidence: 99%

“…z is the unit normal vector to t and ψ is the angle of rotation integrated over in equation 7. In our work, the dislocation line direction, t, with respect to the laboratory axis, X i , is known a priori and is fixed. Using the spherical polar coordinates shown in figure 2, t is given by (8) With t fixed, any unit vector z normal to t and its derivative are given by (9) where (10) The integral in equation 7 is evaluated using trapezoidal numerical integration yielding a fourth order tensor that is evaluated with the remaining terms of equation 7 yielding K mg .…”

Section: Anisotropic Elastic Dislocation Line Energymentioning

confidence: 99%

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Anisotropic Dislocation Line Energy and Crack Tip Dislocation Nucleation in (alpha)RDX

Munday¹,

Knap²

2013

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“…The {011} and {021} planes are also considered as additional potential slip planes in RDX crystals. Munday et al [76] investigated the fracture behavior of various crystal planes in RDX crystals using Rice's criterion and revealed that the (0 11), (021), (0 10), and (00 1) planes may possess active slip systems. Mathew et al [77] carried out molecular simulation studies in order to investigate the slip asymmetry in RDX crystals.…”

Section: Cyclotrimethylenetrinitramine (Rdx) Crystalsmentioning

confidence: 99%

Indentation Plasticity and Fracture Studies of Organic Crystals

Mannepalli

Kiran

2017

Crystals

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This review article summarizes the recent advances in measuring and understanding the indentation-induced plastic deformation and fracture behavior of single crystals of a wide variety of organic molecules and pharmaceutical compounds. The importance of hardness measurement for molecular crystals at the nanoscale, methods and models used so far to analyze and estimate the hardness of the crystals, factors affecting the indentation hardness of organic crystals, correlation of the mechanical properties to their underlying crystal packing, and fracture toughness studies of molecular crystals are reviewed.

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Generalized stacking fault energy surfaces in the molecular crystal αRDX

Cited by 31 publications

References 31 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

Anisotropic Dislocation Line Energy and Crack Tip Dislocation Nucleation in (alpha)RDX

Indentation Plasticity and Fracture Studies of Organic Crystals

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