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Title: Modeling ramp compression experiments using large-scale molecular dynamics simulation.

Abstract

Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.

Authors:
; ; ; ; ; ; ;  [1];  [2];  [2]; ;  [3];  [3]
  1. (University of California, San Diego)
  2. (Washington State University)
  3. (University of Texas at Austin)
Publication Date:
Research Org.:
Sandia National Laboratories
Sponsoring Org.:
USDOE
OSTI Identifier:
1030397
Report Number(s):
SAND2011-6845
TRN: US201201%%305
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACCURACY; BERYLLIUM; COMPRESSION; DEFORMATION; ELASTICITY; INTERFACES; MOLECULAR DYNAMICS METHOD; PHYSICS; PLASTICITY; SIMULATION; STRAINS

Citation Formats

Mattsson, Thomas Kjell Rene, Desjarlais, Michael Paul, Grest, Gary Stephen, Templeton, Jeremy Alan, Thompson, Aidan Patrick, Jones, Reese E., Zimmerman, Jonathan A., Baskes, Michael I., Winey, J. Michael, Gupta, Yogendra Mohan, Lane, J. Matthew D., Ditmire, Todd, and Quevedo, Hernan J. Modeling ramp compression experiments using large-scale molecular dynamics simulation.. United States: N. p., 2011. Web. doi:10.2172/1030397.
Mattsson, Thomas Kjell Rene, Desjarlais, Michael Paul, Grest, Gary Stephen, Templeton, Jeremy Alan, Thompson, Aidan Patrick, Jones, Reese E., Zimmerman, Jonathan A., Baskes, Michael I., Winey, J. Michael, Gupta, Yogendra Mohan, Lane, J. Matthew D., Ditmire, Todd, & Quevedo, Hernan J. Modeling ramp compression experiments using large-scale molecular dynamics simulation.. United States. doi:10.2172/1030397.
Mattsson, Thomas Kjell Rene, Desjarlais, Michael Paul, Grest, Gary Stephen, Templeton, Jeremy Alan, Thompson, Aidan Patrick, Jones, Reese E., Zimmerman, Jonathan A., Baskes, Michael I., Winey, J. Michael, Gupta, Yogendra Mohan, Lane, J. Matthew D., Ditmire, Todd, and Quevedo, Hernan J. Sat . "Modeling ramp compression experiments using large-scale molecular dynamics simulation.". United States. doi:10.2172/1030397. https://www.osti.gov/servlets/purl/1030397.
@article{osti_1030397,
title = {Modeling ramp compression experiments using large-scale molecular dynamics simulation.},
author = {Mattsson, Thomas Kjell Rene and Desjarlais, Michael Paul and Grest, Gary Stephen and Templeton, Jeremy Alan and Thompson, Aidan Patrick and Jones, Reese E. and Zimmerman, Jonathan A. and Baskes, Michael I. and Winey, J. Michael and Gupta, Yogendra Mohan and Lane, J. Matthew D. and Ditmire, Todd and Quevedo, Hernan J.},
abstractNote = {Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.},
doi = {10.2172/1030397},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2011},
month = {10}
}

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