Molecular Dynamics Simulations of Shock Loading of Materials: A Review and Tutorial

Wood, Mitchell; Cherukara, Mathew J.; Antillon, E.; Strachan, Alejandro

doi:10.1002/9781119356059.ch2

Cited by 14 publications

(9 citation statements)

References 111 publications

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“…In most cases this is due to an interplay of the underlying physics and chemistry in vastly different length and time domains. Computational efforts in shock response of solids places a high demand on the accuracy of the underlying models of mechanical, thermal and chemical response 5 . For example, the relevant length and time scales for shock propagation are proportional to the wave speed which are on the order of km/s (or equivalently nm/ps).…”

Section: Introductionmentioning

confidence: 99%

Multiscale modeling of shock wave localization in porous energetic material

et al. 2018

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Shock wave interactions with defects, such as pores, are known to play a key role in the chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied through a combination of large scale reactive molecular dynamics and mesoscale hydrodynamic simulations. In order to extend our simulation capability at the mesoscale to include weak shock conditions (< 6 GPa), atomistic simulations of pore collapse are used to define a strain rate dependent strength model. Comparing these simulation methods allows us to impose physically-reasonable constraints on the mesoscale model parameters. In doing so, we have been able to study shock waves interacting with pores as a function of this viscoplastic material response. We find that the pore collapse behavior of weak shocks is characteristically different to that of strong shocks.

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Section: Introductionmentioning

confidence: 99%

Multiscale modeling of shock wave localization in porous energetic material

et al. 2018

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“…Such simulations rely on interatomic potentials that properly describe the energy landscape and transition pathways between the initial material, reaction products, and the relevant transition structures. Many atomic‐scale reactive potentials are available (see reviews in ), with ReaxFF likely the most widely used model. For example, all‐atom reactive MD simulations of EMs have enabled direct study of the initiation and growth of hotspots (localized high temperature regions that can be further fed energy through exothermic chemical reactivity) in the vicinity of a single microstructural heterogeneity .…”

Section: Introductionmentioning

confidence: 99%

Forging of Hierarchical Multiscale Capabilities for Simulation of Energetic Materials

Barnes

Leiter

Larentzos

et al. 2019

Propellants Explo Pyrotec

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We present new capabilities for investigation of microstructure in energetic material response for both explicit large‐scale and multiscale simulations. We demonstrate the computational capabilities by studying the effect of porosity on the reactive shock response of a coarse‐grain (CG) model of the energetic material cyclotrimethylene trinitramine (RDX), the non‐reactive equation of state for a porous representative volume element (RVE) of CG RDX, and utilization of available supercomputing resources for speculative sampling to accelerate hierarchical multiscale simulations. Small amounts of porosity (up to 4 %) are shown to have significant effect on the initiation of reactive CG RDX using large‐scale reactive dissipative particle dynamics simulations. Non‐reactive RVEs are shown to undergo a porosity‐dependent pore collapse at hydrostatic conditions, and an existing automation framework is shown to be easily modified for the incorporation of microstructure while retaining reliable convergence properties. A novel predictive sampling method based on use of kernel density estimators is shown to effectively accelerate time‐to‐solution in a multiscale simulation, scaling with free CPU cores, while making no assumptions about the underlying physics for the data being analyzed. These multidisciplinary studies of distinct yet connected problems combine to provide methodological insights for high‐fidelity modeling of reactive systems with microstructure.

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“…Atomistic simulation through molecular dynamics (MD) has become an invaluable tool for modelling the response of material undergoing high rate deformation, such as that experienced during material irradiation with a high intensity optical laser [1,2,3,4]. Such conditions are of fundamental scientific interest and remain an active area of research due to their application in planetary science [5], materials synthesis [6] and within thermonuclear fusion research and the long-term goal of facilities such as the National Ignition Facility, USA [7,8].…”

Section: Introductionmentioning

confidence: 99%

“…and c 3 4 are particularly sensitive to lattice rotations around x and y, while the coefficients with degree zero help to characterize uniaxial Table 1: Values of the projected spherical harmonics for the prototypical crystal deformation given in Fig. 1.…”

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confidence: 99%

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Identifying deformation mechanisms in molecular dynamics simulations of laser shocked matter

White

Tikku

Silva

et al. 2017

Journal of Computational Physics

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In this paper we demonstrate a new post-processing technique that allows straightforward identification of deformation mechanisms in molecular dy- namics simulations. We utilise reciprocal space methods by calculating a per-atom structure factor (PASF) to visualise changes in volume, orienta- tion and structure, thus allowing unambiguous discrimination between key deformation/relaxation mechanisms such as uniaxial strain, twinning and structural phase transformations. The full 3-D PASF is reduced to a 2-D representation by taking only those points which lie on the surface of an el- lipsoid passing through the nearest reciprocal lattice points. Projecting this 2-D representation onto the set of spherical harmonics allows for a numerical characterisation of the system state that easily captures various plastic de- formation mechanisms that have been historically difficult to identify. The technique is used to successfully classify high temperature twinning rotations in shock compressed tantalum and to identify the α to ω phase transition in group-IV hcp metals

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Molecular Dynamics Simulations of Shock Loading of Materials: A Review and Tutorial

Cited by 14 publications

References 111 publications

Multiscale modeling of shock wave localization in porous energetic material

Multiscale modeling of shock wave localization in porous energetic material

Forging of Hierarchical Multiscale Capabilities for Simulation of Energetic Materials

Identifying deformation mechanisms in molecular dynamics simulations of laser shocked matter

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