Plasticity Induced by Shock Waves in Nonequilibrium Molecular-Dynamics Simulations
26 Jun 1998-Science (American Association for the Advancement of Science)-Vol. 280, Iss: 5372, pp 2085-2088
TL;DR: 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.
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TL;DR: Multimillion-atom molecular-dynamics simulations are used to investigate the shock-induced phase transformation of solid iron, finding that the dynamics and orientation of the developing close-packed grains depend on the shock strength and especially on the crystallographic shock direction.
Abstract: Multimillion-atom molecular-dynamics simulations are used to investigate the shock-induced phase transformation of solid iron. Above a critical shock strength, many small close-packed grains nucleate in the shock-compressed body-centered cubic crystal growing on a picosecond time scale to form larger, energetically favored grains. A split two-wave shock structure is observed immediately above this threshold, with an elastic precursor ahead of the lagging transformation wave. For even higher shock strengths, a single, overdriven wave is obtained. The dynamics and orientation of the developing close-packed grains depend on the shock strength and especially on the crystallographic shock direction. Orientational relations between the unshocked and shocked regions are similar to those found for the temperature-driven martensitic transformation in iron and its alloys.
413 citations
TL;DR: In this paper, the authors present an overview of the current state of the art in modeling and simulation of grinding processes: physical process models (analytical and numerical models) and empirical process models(regression analysis, artificial neural net models) as well as rule based models (rule based models) are taken into account.
406 citations
TL;DR: Molecular dynamics simulations of nanocrystalline copper under shock loading show an unexpected ultrahigh strength behind the shock front, with values up to twice those at low pressure.
Abstract: Molecular dynamics simulations of nanocrystalline copper under shock loading show an unexpected ultrahigh strength behind the shock front, with values up to twice those at low pressure. Partial and perfect dislocations, twinning, and debris from dislocation interactions are found behind the shock front. Results are interpreted in terms of the pressure dependence of both deformation mechanisms active at these grain sizes, namely dislocation-based plasticity and grain boundary sliding. These simulations, together with new shock experiments on nanocrystalline nickel, raise the possibility of achieving ultrahard materials during and after shock loading.
287 citations
TL;DR: In this paper, the authors examined size scale and strain rate effects on single-crystal face-centered cubic cubic (fcc) metals and found that dislocations nucleating at free surfaces are critical to causing micro-yield and macro-yielding in pristine material.
271 citations
TL;DR: Large-scale molecular dynamics simulations of shock-wave propagation through a metal allowing a detailed analysis of the dynamics of high strain-rate plasticity resolve the important discrepancy in the evolution of the strain from one- to three-dimensional compression observed in diffraction experiments.
Abstract: Despite its fundamental importance for a broad range of applications, little is understood about the behaviour of metals during the initial phase of shock compression. Here, we present molecular dynamics (MD) simulations of shock-wave propagation through a metal allowing a detailed analysis of the dynamics of high strain-rate plasticity. Previous MD simulations have not seen the evolution of the strain from one- to three-dimensional compression that is observed in diffraction experiments. Our large-scale MD simulations of up to 352 million atoms resolve this important discrepancy through a detailed understanding of dislocation flow at high strain rates. The stress relaxes to an approximately hydrostatic state and the dislocation velocity drops to nearly zero. The dislocation velocity drop leads to a steady state with no further relaxation of the lattice, as revealed by simulated X-ray diffraction.
212 citations
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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.
Abstract: A strong steady dense-fluid shock wave is simulated with 4800-atom nonequilibrium molecular dynamics. The resulting density, stress, energy, and temperature profiles are compared with corresponding macroscopic profiles we derive from Navier-Stokes continuum mechanics. The differences found are relatively small.
202 citations
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.
Abstract: We report on recent molecular-dynamics (MD) fracture simulations of mode-I tensile loading at high strain rates. Because cracks emit sound waves, previous simulations became unreliable beyond one sound traversal time. Using massively parallel MD, we show how to eliminate unwanted boundary effects and study unimpeded crack propagation mechanisms. In order to represent tensile stress conditions near the crack tip, we employ uniaxial, homogeneously expanding periodic boundary conditions, examining the effects of strain rate, temperature, and interaction potential. Because our samples are sufficiently large, we see dislocations being emitted from the crack tip at nearly the shear-wave sound speed ${\mathit{c}}_{\mathit{s}}$. As they move many lattice spacings away from the crack, they slow down, finally moving at about 2/3${\mathit{c}}_{\mathit{s}}$. Each time dislocations are emitted, the crack tip ``fishtails,'' and at sufficiently high strain, the crack can fork; dislocations can climb and become nucleation sites for additional microcracks. We find that we 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. Finally, we show that, by altering only the attractive tail of the pair potential, we can change a ductile material into a brittle one. Under dynamic crack propagation, the distinction between ductile and brittle behavior is blurred: in brittle materials, dislocations are asymptotically bound to the crack tip, while in ductile materials, they can escape.
191 citations
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.
Abstract: The dislocation dynamics of Gilman and Johnston are applied to the problem of elastic—plastic flow in Armco iron at very high strain rates. The dislocation velocity is assumed to follow the law v=v∞ exp(−τ0/τ); experimental data support this form of dependence and are used to determine the value of τ0. This value is in reasonable agreement with other measurements taken from Luders band front velocities. A second quantity which can be evaluated is the initial density of dislocation lines, N0, which is found to be 2.0×108 cm−2.
180 citations
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.
Abstract: We have 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. We observe dislocation loops emitted from the crack front{emdash}the first time this has been seen in computer simulations. The sequence of dislocation emission events, essential for establishing an intrinsic ductility criterion, strongly depends on the crystallographic orientation of the crack front and differs strikingly from anything previously conjectured. {copyright} {ital 1997} {ital The American Physical Society}
167 citations
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.
138 citations