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Title: Modeling shock-wave deformation via molecular dynamics

Abstract

Molecular dynamics (MD), where the equations of motion of up to thousands of interacting atoms are solved on the computer, has proven to be a powerful tool for investigating a wide variety of nonequilibrium processes from the atomistic viewpoint. Simulations of shock waves in three-dimensional (3D) solids and fluids have shown conclusively that shear-stress relaxation is achieved through atomic rearrangement. In the case of fluids, the transverse motion is viscous, and the constitutive model of Navier-Stokes hydrodynamics has been shown to be accurate: even on the time and distance scales of MD experiments. For strong shocks in solids, the plastic flow that leads to shear-stress relaxation in MD is highly localized near the shock front, involving slippage along close-packed planes. For shocks of intermediate strength, MD calculations exhibit an elastic precursor running out in front of the steady plastic wave, where slippage similar in character to that in the very strong shocks leads to shear-stress relaxation. An interesting correlation between the maximum shear stress and the Hugoniot pressure jump is observed for both 3D solid and fluid shock-wave calculations, which may have some utility in modeling applications. At low shock strengths, the MD simulations show only elastic compression, with nomore » permanent transverse atomic strains. This result for perfect 3D crystals is also seen in calculations for 1D chains. We speculate that, if it were practical, a very large MD system containing dislocations could be expected to exhibit more realistic plastic flow for weak shock waves too.« less

Authors:
Publication Date:
Research Org.:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
OSTI Identifier:
5436354
Resource Type:
Journal Article
Journal Name:
Phys. Rev. A; (United States)
Additional Journal Information:
Journal Volume: 37:7
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; FLUIDS; SHOCK WAVES; SIMULATION; SOLIDS; DEFORMATION; SHEAR; STRESSES; VISCOUS FLOW; WAVE PROPAGATION; FLUID FLOW; 656000* - Condensed Matter Physics; 640410 - Fluid Physics- General Fluid Dynamics

Citation Formats

Holian, B L. Modeling shock-wave deformation via molecular dynamics. United States: N. p., 1988. Web. doi:10.1103/PhysRevA.37.2562.
Holian, B L. Modeling shock-wave deformation via molecular dynamics. United States. https://doi.org/10.1103/PhysRevA.37.2562
Holian, B L. Fri . "Modeling shock-wave deformation via molecular dynamics". United States. https://doi.org/10.1103/PhysRevA.37.2562.
@article{osti_5436354,
title = {Modeling shock-wave deformation via molecular dynamics},
author = {Holian, B L},
abstractNote = {Molecular dynamics (MD), where the equations of motion of up to thousands of interacting atoms are solved on the computer, has proven to be a powerful tool for investigating a wide variety of nonequilibrium processes from the atomistic viewpoint. Simulations of shock waves in three-dimensional (3D) solids and fluids have shown conclusively that shear-stress relaxation is achieved through atomic rearrangement. In the case of fluids, the transverse motion is viscous, and the constitutive model of Navier-Stokes hydrodynamics has been shown to be accurate: even on the time and distance scales of MD experiments. For strong shocks in solids, the plastic flow that leads to shear-stress relaxation in MD is highly localized near the shock front, involving slippage along close-packed planes. For shocks of intermediate strength, MD calculations exhibit an elastic precursor running out in front of the steady plastic wave, where slippage similar in character to that in the very strong shocks leads to shear-stress relaxation. An interesting correlation between the maximum shear stress and the Hugoniot pressure jump is observed for both 3D solid and fluid shock-wave calculations, which may have some utility in modeling applications. At low shock strengths, the MD simulations show only elastic compression, with no permanent transverse atomic strains. This result for perfect 3D crystals is also seen in calculations for 1D chains. We speculate that, if it were practical, a very large MD system containing dislocations could be expected to exhibit more realistic plastic flow for weak shock waves too.},
doi = {10.1103/PhysRevA.37.2562},
url = {https://www.osti.gov/biblio/5436354}, journal = {Phys. Rev. A; (United States)},
number = ,
volume = 37:7,
place = {United States},
year = {1988},
month = {4}
}