Uniaxial Hugoniostat: A method for atomistic simulations of shocked materials

Maillet, Jean‐Bernard; Mareschal, Michel; Soulard, Laurent; Ravelo, R.; Lomdahl, Peter S.; Germann, Timothy C.; Holian, Brad Lee

doi:10.1103/physreve.63.016121

Cited by 106 publications

(71 citation statements)

References 9 publications

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“…Instead, plasticity may not occur until after the maximum has been reached, on the side of the curve that decreases with increasing strain, as seen in Fig 1. It has been determined that for shock simulations, the nucleation of defects occurs only after a thresh-old strain has been reached, this threshold being 14% in Cu 26 and Lennard-Jonesium. 17,35 Moreover because the portion of the curve where dislocations are nucleated is descending, as the strain rate increases, the overshoot in strain increases, as seen on Fig. 5a.…”

Section: Compression Along [001]mentioning

confidence: 78%

Strain rate and orientation dependencies of the strength of single crystalline copper under compression

Dupont

Germann

2012

Phys. Rev. B

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Molecular Dynamics (MD) simulations are used to model the compression under uniaxial strain of copper single crystals of different orientations at various temperatures and strain rates. Uniaxial strain is used because of the close resemblance of the resulting stress state with the one behind a shock front, while allowing a control of parameters such as strain rate and temperature to better understand the behavior under complex dynamic shock conditions. Our simulations show that for most orientations, the yield strength of the sample is increased with increasing strain rate. This yield strength is also dependent on the orientation of the sample, but less dependent on temperature. We find three regimes for the atomistic behavior around the yield: homogeneous dislocation nucleation, appearance of disordered atoms followed by dislocation nucleation, and amorphization. Finally, we show that a criterion solely based on a critical resolved shear and normal stress is insufficient at these strain rates to determine slip on a system.

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Section: Compression Along [001]mentioning

confidence: 78%

Strain rate and orientation dependencies of the strength of single crystalline copper under compression

Dupont

Germann

2012

Phys. Rev. B

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“…Further work is necessary to extend the timescales involved in atomistic simulations. Recent work in implementing thermostat methods appropriate to shocks 87,88 may promise to overcome some of these difficulties.…”

Section: Discussionmentioning

confidence: 99%

Modeling the Reactions of Energetic Materials in the Condensed Phase

Fried¹,

Manaa²,

Lewis³

2005

Overviews of Recent Research on Energetic Materials

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“…The interatomic potentials are at the heart of MD simulations and their ability to describe quantitatively the fundamental physics and chemistry at the atomic scale is the key to achieving reliable and meaningful results. Simple Lennard-Jones (LJ) pairwise interatomic potentials have already revealed complex mechanisms of shock-induced lattice transformation, such as emission of stacking fault arrays and defect nucleation [9], martensitic transformation [10] and appearance of twinning-like "chevron band" patterns during a structural fcc to hcp transition [11]. It is reasonable to expect even more complex phenomena in shock compressed covalently bonded solids where the angular character of interatomic interactions adds an additional complexity into many-body interatomic interactions.…”

Section: Introductionmentioning

confidence: 99%

Nanoscale Modeling of Shock-Induced Deformation of Diamond

et al. 2003

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Molecular dynamics (MD) simulations of shock-induced deformations in diamond were performed using a reactive bond order (REBO) potential. A splitting of shock wave structure into elastic and crystal deformation fronts was observed in the [110] and [111] crystallographic directions above piston velocity thresholds of u p ≈ 1.8 and 2.5 km/s, respectively. The crystal lattice response in a split two-wave regime consists of the relative movement of {111} planes in the diamond crystal and has different structural character for [110] and [111] shock waves. The strain produced by a [110] shock wave occurs only along one of the transverse crystalline directions, whereas in the [111] case crystal deformation involves the movement of the atoms in both transverse directions. To gain insight into the atomistic mechanisms of orientational dependence of shock compression of crystals, we have investigated in detail the constitutive stress-strain relationships under static uniaxial compression. The REBO potential gives a reasonably good description of stresses and energetics under moderate uniaxial compressions corresponding to an elastic shock wave regime. However, under compressions higher than 10% ([110] case) and 20% ([111] case) the REBO potential shows deficiencies in the quantitative description of stress response that might affect the MD picture of shock wave deformations in diamond.

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Uniaxial Hugoniostat: A method for atomistic simulations of shocked materials

Abstract: An new equilibrium molecular-dynamics method (the uniaxial Hugoniostat) is proposed to study the energetics and deformation structures in shocked crystals. This method agrees well with nonequilibrium molecular-dynamics simulations used to study shock-wave propagation in solids and liquids.

Cited by 106 publications

References 9 publications

Strain rate and orientation dependencies of the strength of single crystalline copper under compression

Strain rate and orientation dependencies of the strength of single crystalline copper under compression

Modeling the Reactions of Energetic Materials in the Condensed Phase

Nanoscale Modeling of Shock-Induced Deformation of Diamond

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