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Title: Coupling solidification kinetics with phase-behavior computations in hydrodynamic simulations of high-pressure, dynamic-compression processes

Abstract

In this study, we report a numerical scheme to integrate models for the kinetics of solidification processes together with phase-behavior computations in the context of continuum-scale hydrodynamic simulations. The objective of the phase-behavior computations is to determine the pressure and temperature, given the following three sets of inputs: (1) an appropriate equation of state to describe our system, (2) the phase fraction(s) produced by the kinetic models, (3) and the volume and internal energy obtained by solving the conservation equations that govern the hydrodynamic behavior. The kinetics are assumed to be governed by the Kolmogorov–Johnson–Mehl–Avrami equation, and the nucleation and growth rates that enter into that equation are functions of the pressure and temperature produced by the phase-behavior computations. Our formulation allows for the fluid and solid phases to be at different temperatures (thermal nonequilibrium) and pressures (arising from surface-tension-induced Laplace contributions). The formulation is presented in a fairly general setting that is independent of any particular material, although we demonstrate it in some examples related to high-energy-density science applications where materials are rapidly compressed to pressures exceeding several gigapascals in less than a microsecond. We conclude with a critical evaluation of our approach and provide suggestions for future workmore » to improve the predictive capabilities and generality of the models.« less

Authors:
ORCiD logo [1];  [1];  [1]; ORCiD logo [2];  [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Davis, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1735803
Alternate Identifier(s):
OSTI ID: 1731020
Report Number(s):
LLNL-JRNL-806659
Journal ID: ISSN 2158-3226; 1012046; TRN: US2205482
Grant/Contract Number:  
AC52-07NA27344; NA0003960
Resource Type:
Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 10; Journal Issue: 12; Journal ID: ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; Shock compression; nonequilibrium thermodynamics; kinetics and dynamics; supercooling; solidification process; laplace pressure; phase transitions; equations of state; hydrodynamics simulations

Citation Formats

Myint, Philip C., Sadigh, Babak, Benedict, Lorin X., Sterbentz, Dane M., Hall, Burl M., and Belof, Jonathan L.. Coupling solidification kinetics with phase-behavior computations in hydrodynamic simulations of high-pressure, dynamic-compression processes. United States: N. p., 2020. Web. doi:10.1063/5.0032973.
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Myint, Philip C., Sadigh, Babak, Benedict, Lorin X., Sterbentz, Dane M., Hall, Burl M., & Belof, Jonathan L.. Coupling solidification kinetics with phase-behavior computations in hydrodynamic simulations of high-pressure, dynamic-compression processes. United States. https://doi.org/10.1063/5.0032973
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Myint, Philip C., Sadigh, Babak, Benedict, Lorin X., Sterbentz, Dane M., Hall, Burl M., and Belof, Jonathan L.. Fri . "Coupling solidification kinetics with phase-behavior computations in hydrodynamic simulations of high-pressure, dynamic-compression processes". United States. https://doi.org/10.1063/5.0032973. https://www.osti.gov/servlets/purl/1735803.
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@article{osti_1735803,
title = {Coupling solidification kinetics with phase-behavior computations in hydrodynamic simulations of high-pressure, dynamic-compression processes},
author = {Myint, Philip C. and Sadigh, Babak and Benedict, Lorin X. and Sterbentz, Dane M. and Hall, Burl M. and Belof, Jonathan L.},
abstractNote = {In this study, we report a numerical scheme to integrate models for the kinetics of solidification processes together with phase-behavior computations in the context of continuum-scale hydrodynamic simulations. The objective of the phase-behavior computations is to determine the pressure and temperature, given the following three sets of inputs: (1) an appropriate equation of state to describe our system, (2) the phase fraction(s) produced by the kinetic models, (3) and the volume and internal energy obtained by solving the conservation equations that govern the hydrodynamic behavior. The kinetics are assumed to be governed by the Kolmogorov–Johnson–Mehl–Avrami equation, and the nucleation and growth rates that enter into that equation are functions of the pressure and temperature produced by the phase-behavior computations. Our formulation allows for the fluid and solid phases to be at different temperatures (thermal nonequilibrium) and pressures (arising from surface-tension-induced Laplace contributions). The formulation is presented in a fairly general setting that is independent of any particular material, although we demonstrate it in some examples related to high-energy-density science applications where materials are rapidly compressed to pressures exceeding several gigapascals in less than a microsecond. We conclude with a critical evaluation of our approach and provide suggestions for future work to improve the predictive capabilities and generality of the models.},
doi = {10.1063/5.0032973},
journal = {AIP Advances},
number = 12,
volume = 10,
place = {United States},
year = {2020},
month = {12}
}
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