Journal ArticleDOI
Plasticity Induced by Shock Waves in Nonequilibrium Molecular-Dynamics Simulations
Brad Lee Holian,Peter S. Lomdahl +1 more
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In this article, nonequilibrium molecular-dynamics simulations of shock waves in three-dimensional 10-million atom face-centered cubic crystals with cross-sectional dimensions of 100 by 100 unit cells were presented.Abstract:
Nonequilibrium molecular-dynamics simulations of shock waves in three-dimensional 10-million atom face-centered cubic crystals with cross-sectional dimensions of 100 by 100 unit cells show that the system slips along all of the available {111} slip planes, in different places along the nonplanar shock front. Comparison of these simulations with earlier ones on a smaller scale not only eliminates the possibility that the observed slippage is an artifact of transverse periodic boundary conditions, but also reveals the richness of the nanostructure left behind. By introducing a piston face that is no longer perfectly flat, mimicking a line or surface inhomogeneity in the unshocked material, it is shown that for weaker shock waves (below the perfect-crystal yield strength), stacking faults can be nucleated by preexisting extended defects.read more
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Microscopic mechanism of nanoscale shear bands in an energetic molecular crystal (α-RDX): A first-order structural phase transition
Sergei Izvekov,Betsy M. Rice +1 more
TL;DR: In this article , the Ginzburg-Landau phenomenology coupled with the coarse-grained Helmholtz free energy of the crystal from first principles was used to explore the thermodynamics of stress-induced lattice transformations under quasistatic uniaxial load.
Journal ArticleDOI
Birefringence and incipient plastic deformation in elastically overdriven [100] CaF2 under shock compression
TL;DR: In this article, a single CaF2 single crystals are shock-compressed via symmetric planar impact, and the flyer plate-target interface velocity histories are measured with a laser displacement interferometry.
Book ChapterDOI
Application of Many‐Realization Molecular Dynamics Method to Understand the Physics of Nonequilibrium Processes in Solids
Yao Fu,Albert C. To +1 more
Journal ArticleDOI
Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy
Posted Content
Interface-mediated thermomechanical effects during high velocity impact between monocrystalline surfaces
TL;DR: In this article, the authors employ non-equilibrium molecular dynamics (NEMD) simulations to describe the nanoscale dynamics of the high velocity impact between commensurate and incommensurate monocrystalline (001) copper surfaces.
References
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Journal ArticleDOI
Shock-wave structure via nonequilibrium molecular dynamics and Navier-Stokes continuum mechanics
TL;DR: In this article, a strong steady dense-fluid shock wave is simulated with 4800-atom nonequilibrium molecular dynamics, and the resulting density, stress, energy, and temperature profiles are compared with corresponding macroscopic profiles derived from Navier-Stokes continuum mechanics.
Journal ArticleDOI
Fracture simulations using large-scale molecular dynamics
Brad Lee Holian,Ramon Ravelo +1 more
TL;DR: It is found that the can suppress ductile behavior by including viscous damping in the equations of motion, thereby demonstrating a transition to brittle crack propagation as static, zero-strain-rate conditions are approached.
Journal ArticleDOI
Dislocation Dynamics and Dynamic Yielding
TL;DR: In this article, the dislocation dynamics of Gilman and Johnston were applied to the problem of elastic elastic flow in Armco iron at very high strain rates, and the initial density of dislocation lines, N0, was found to be 2.0×108 cm−2.
Journal ArticleDOI
Large-Scale Molecular Dynamics Simulations of Three-Dimensional Ductile Failure
TL;DR: In this paper, the authors performed massively parallel 3D molecular dynamics simulations with up to 35 million atoms to investigate ductile failure, obtaining mechanistic information at the atomistic level inaccessible to experiment.
Journal ArticleDOI
A mechanism for dislocation generation in shock-wave deformation
TL;DR: Hornbogen as discussed by the authors proposed a modification to Smith's (9) model, based on the fact that shockloaded iron (between 7 and II GPa) presents a substructure characterized by straight screw dislocations.