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Title: Quantum molecular dynamics simulation of shock-wave experiments in aluminum

We present quantum molecular dynamics calculations of principal, porous, and double shock Hugoniots, release isentropes, and sound velocity behind the shock front for aluminum. A comprehensive analysis of available shock-wave data is performed; the agreement and discrepancies of simulation results with measurements are discussed. Special attention is paid to the melting region of aluminum along the principal Hugoniot; the boundaries of the melting zone are estimated using the self-diffusion coefficient. Also, we make a comparison with a high-quality multiphase equation of state for aluminum. Independent semiempirical and first-principle models are very close to each other in caloric variables (pressure, density, particle velocity, etc.) but the equation of state gives higher temperature on the principal Hugoniot and release isentropes than ab initio calculations. Thus, the quantum molecular dynamics method can be used for calibration of semiempirical equations of state in case of lack of experimental data.
Authors:
; ;  [1] ;  [2] ;  [1] ;  [2]
  1. Joint Institute for High Temperatures RAS, Izhorskaya 13 Bldg 2, Moscow 125412 (Russian Federation)
  2. (Russian Federation)
Publication Date:
OSTI Identifier:
22304145
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM; CALIBRATION; EQUATIONS OF STATE; MOLECULAR DYNAMICS METHOD; POROUS MATERIALS; SELF-DIFFUSION; SHOCK WAVES; SIMULATION; SOUND WAVES