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Title: Path integral Monte Carlo simulations of warm dense aluminum

Journal Article · · Physical Review E
 [1];  [2];  [3]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science; Univ. Claude Bernard Lyon, Lyon (France). Higher Normal School and Geology Lab. of Lyon
  3. Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science and Dept. of Astronomy
+ Show Author Affiliations

Here, we perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of aluminum. Our equation of state (EOS) simulations cover a wide density-temperature range of $0.1-32.4$~g$$\,$$cm$$^{-3}$$ and $10^4-10^8$~K. Since PIMC and DFT-MD accurately treat effects of the atomic shell structure, we find two compression maxima along the principal Hugoniot curve attributed to K-shell and L-shell ionization. The results provide a benchmark for widely used EOS tables, such as SESAME, QEOS, and models based on Thomas-Fermi and average-atom techniques. A subsequent multi-shock analysis provides a quantitative assessment for how much heating occurs relative to an isentrope in multi-shock experiments. Finally, we compute heat capacity, pair-correlation functions, the electronic density of states, and Z to reveal the evolution of the plasma structure and ionization behavior.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Fusion Energy Sciences (FES)
Contributing Organization:
Univ. of Illinois at Urbana-Champaign, IL (United States). National Center for Supercomputing Applications (NCSA). Blue Waters
Grant/Contract Number:
SC0016248; SC0010517; AC52-07NA27344; AC02-05CH11231
OSTI ID:
1457418
Alternate ID(s):
OSTI ID: 1457086; OSTI ID: 1458619
Report Number(s):
LLNL-JRNL-741093; PLEEE8; SC0010517, AC02-05CH11231; TRN: US1901375
Journal Information:
Physical Review E, Vol. 97, Issue 6; Related Information: https://journals.aps.org/pre/supplemental/10.1103/PhysRevE.97.063207; ISSN 2470-0045
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (112)

Equation-of-state model for shock compression of hot dense matter journal February 2007
Projector augmented-wave method journal December 1994
Synthesis of the elements in stars: forty years of progress journal October 1997
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional journal November 2005
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Computer Simulation of Liquids book June 2017
Critical parameters, thermodynamic functions, and shock Hugoniot of aluminum fluid at high energy density journal March 2018
Bulk aluminum at high pressure: A first-principles study journal May 2008
Metals physics at ultrahigh pressure: Aluminum, copper, and lead as prototypes journal April 1988
Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas journal April 2016
Fluorescence and absorption spectroscopy for warm dense matter studies and ICF plasma diagnostics journal May 2018
Aluminium at terapascal pressures journal July 2010
Creation and diagnosis of a solid-density plasma with an X-ray free-electron laser journal January 2012
Comparison of path integral Monte Carlo simulations of helium, carbon, nitrogen, oxygen, water, neon, and silicon plasmas journal June 2017
Temperature and density dependence of XANES spectra in warm dense aluminum plasmas journal August 2009
ABINIT: First-principles approach to material and nanosystem properties journal December 2009
Validation of the activity expansion method with ultrahigh pressure shock equations of state journal November 1997
First-principles simulations of warm dense lithium fluoride journal April 2017
Unified Approach for Molecular Dynamics and Density-Functional Theory journal November 1985
Path integral Monte Carlo simulations of warm dense sodium journal December 2016
Path integral Monte Carlo and density functional molecular dynamics simulations of hot, dense helium journal April 2009
Comparison of Jupiter interior models derived from first-principles simulations journal December 2008
Direct Measurements of the Ionization Potential Depression in a Dense Plasma journal August 2012
Absolute photoabsorption measurements of Mg, Al, and Si in the soft-x-ray region below the L 2 , 3 edges journal June 1994
First Principles Molecular Dynamics of Dense Plasmas journal June 2001
Pseudoatom molecular dynamics journal January 2015
Ab initio determination of electrical and thermal conductivity of liquid aluminum journal September 2005
X-ray study of metal-insulator transitions induced by W doping and photoirradiation in VO 2 films journal February 2015
A new quotidian equation of state (QEOS) for hot dense matter journal January 1988
Aluminum Equation-of-State Data in the Warm Dense Matter Regime journal August 2003
X-ray absorption of a warm dense aluminum plasma created by an ultra-short laser pulse journal May 2007
A new global equation of state model for hot, dense matter journal September 1995
Achieving high-density states through shock-wave loading of precompressed samples journal May 2007
Equation of state of dense plasmas with pseudoatom molecular dynamics journal June 2016
Inertial-confinement fusion with lasers journal May 2016
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Changes in the electronic structure of highly compressed iron revealed by X-ray fluorescence lines and absorption edges journal September 2017
Path integrals in the theory of condensed helium journal April 1995
Exact-exchange-based quasiparticle calculations journal September 2000
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients journal October 1992
Variational-average-atom-in-quantum-plasmas (VAAQP) code and virial theorem: Equation-of-state and shock-Hugoniot calculations for warm dense Al, Fe, Cu, and Pb journal February 2011
Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas journal August 2017
Direct Observation of Strong Ion Coupling in Laser-Driven Shock-Compressed Targets journal September 2007
Continuum lowering – A new perspective journal December 2014
Direct measurements and ab initio simulations for expanded fluid aluminum in the metal-nonmetal transition range journal December 2008
Indirect drive ignition at the National Ignition Facility journal October 2016
Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory journal December 2015
The first data from the Orion laser; measurements of the spectrum of hot, dense aluminium journal December 2013
Theory of the aluminum shock equation of state to 104 Mbar journal March 1985
First-principles equation of state and electronic properties of warm dense oxygen journal October 2015
Observations of the Effect of Ionization-Potential Depression in Hot Dense Plasma journal June 2013
Systematic uncertainties in shock-wave impedance-match analysis and the high-pressure equation of state of Al journal December 2005
Optical properties of highly compressed polystyrene: An ab initio study journal October 2017
Shock compressibility of condensed materials in strong shock waves generated by underground nuclear explosions journal November 1994
Ultrabright X-ray laser scattering for dynamic warm dense matter physics journal March 2015
Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa journal August 2010
A comparison of quotidian equation of state of aluminium with ab-initio calculations journal July 2012
Theory and experiment for ultrahigh pressure shock Hugoniots journal December 2001
Ionization-potential depression and dynamical structure factor in dense plasmas journal July 2017
Structural stability of polymeric nitrogen: A first-principles investigation journal January 2010
Very-high-temperature molecular dynamics journal January 2006
X-ray free-electron laser studies of dense plasmas journal July 2015
Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine journal November 2014
Warm Dense Matter Demonstrating Non-Drude Conductivity from Observations of Nonlinear Plasmon Damping journal May 2017
Comparison of Hugoniots calculated for aluminum in the framework of three quantum-statistical models journal November 2015
National direct-drive program on OMEGA and the National Ignition Facility journal October 2016
Atomic and optical properties of warm dense copper journal September 2015
Simulations of the optical properties of warm dense aluminum journal January 2005
X-Ray Scattering Measurements of Strong Ion-Ion Correlations in Shock-Compressed Aluminum journal February 2013
Finite-temperature quasiparticle self-consistent GW approximation journal July 2006
First-principles simulations and shock Hugoniot calculations of warm dense neon journal January 2015
Purgatorio—a new implementation of the Inferno algorithm journal May 2006
Shock compression measurements at 1 to 7 TPa journal June 1982
Quantum-Mechanical Calculation of Ionization-Potential Lowering in Dense Plasmas journal July 2014
Multiphase aluminum equations of state via density functional theory journal October 2016
Resonant K α Spectroscopy of Solid-Density Aluminum Plasmas journal December 2012
Free–free opacity in warm dense aluminum journal September 2009
Free-Electron X-Ray Laser Measurements of Collisional-Damped Plasmons in Isochorically Heated Warm Dense Matter journal September 2015
Semi-empirical model for permittivity of warm dense matter journal November 2015
Lowering of Ionization Potentials in Plasmas journal April 1966
Thermodynamic conditions of shock Hugoniot curves in hot dense matter journal January 2010
Equation of state, transport coefficients, and stopping power of dense plasmas from the average-atom model self-consistent approach for astrophysical and laboratory plasmas journal May 2010
Electronic Structure Investigation of Highly Compressed Aluminum with K Edge Absorption Spectroscopy journal October 2011
Spectroscopic observations of Fermi-degenerate aluminum compressed and heated to four times solid density and 20 eV journal December 2011
Ab initio calculation of the ion feature in x-ray Thomson scattering journal July 2015
THE INTERIORS OF GIANT PLANETS: Models and Outstanding Questions journal May 2005
Ab Initio Simulations of the K -Edge Shift along the Aluminum Hugoniot journal October 2008
Quantum molecular dynamics simulation of shock-wave experiments in aluminum journal June 2014
Ground State of the Electron Gas by a Stochastic Method journal August 1980
An average atom code for warm matter: application to aluminum and uranium journal February 2009
Equation of state and shock compression of warm dense sodium—A first-principles study journal February 2017
Adiabatic release measurements in aluminum between 400 and 1200 GPa: Characterization of aluminum as a shock standard in the multimegabar regime journal June 2015
Average-atom model for two-temperature states and ionic transport properties of aluminum in the warm dense matter regime journal March 2017
Ab initio study of thermodynamically consistent equation of state of warm dense aluminum plasma journal September 2016
Near-absolute Hugoniot measurements in aluminum to 500 GPa using a magnetically accelerated flyer plate technique journal October 2003
Density functional theory calculations of continuum lowering in strongly coupled plasmas journal March 2014
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions journal April 2001
Equation of state for simulation of nanosecond laser ablation aluminium in water and air journal November 2015
Turning solid aluminium transparent by intense soft X-ray photoionization journal July 2009
Ab Initio Molecular Dynamics book January 2009
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
The first data from the Orion laser: measurements of the spectrum of hot dense aluminium journal March 2016
Synthesis of the elements in stars: forty years of progress text January 1997
First Principles Molecular Dynamics of Dense Plasmas text January 2001
Equation-of-state model for shock compression of hot dense matter text January 2007
Comparison of Jupiter Interior Models Derived from First-Principles Simulations text January 2008
Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements text January 2015
The importance of finite-temperature exchange-correlation for warm dense matter calculations text January 2016
First-Principles Equation of State and Electronic Properties of Warm Dense Oxygen text January 2016
First-Principles Simulations of Warm Dense Lithium Fluoride text January 2017
First-principles Equation of State and Shock Compression Predictions of Warm Dense Hydrocarbons text January 2017
First Principles Calculations of Shock Compressed Fluid Helium text January 2006

Cited By (9)

Theoretical investigation of the shock compressibility of copper in the average-atom approximation journal November 2018
Application of quantum-statistical methods to studies of thermodynamic and radiative processes in hot dense plasmas journal September 2019
Quantum statistical approach for ionization potential depression in multi-component dense plasmas journal December 2019
Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations journal December 2019
Thermal electronic properties of aluminum under pressure: The role of s p to 3 d electron transfer journal November 2019
Equation of state of boron nitride combining computation, modeling, and experiment journal April 2019
Correlations between conduction electrons in dense plasmas journal January 2020
Atom-in-jellium equations of state in the high-energy-density regime journal June 2019
Ionization potential depression and Pauli blocking in degenerate plasmas at extreme densities text January 2018

Figures / Tables (17)

FIG. 1(p. 2)figure FIG. 1
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FIG. 17(p. 11)figure FIG. 17

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