Path integral Monte Carlo simulations of warm dense aluminum

Driver, K. P.; Soubiran, F.; Militzer, B.

doi:10.1103/PhysRevE.97.063207

Title: Path integral Monte Carlo simulations of warm dense aluminum

Authors:

Driver, K. P. ^[1]; Soubiran, F. ^[2]; Militzer, B. ^[3]

Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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
Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science and Dept. of Astronomy

Publication Date:: 2018-06-25

Research Org.:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Contributing Org.:: Univ. of Illinois at Urbana-Champaign, IL (United States). National Center for Supercomputing Applications (NCSA). Blue Waters

OSTI Identifier:: 1457418

Alternate Identifier(s):: OSTI ID: 1457086; OSTI ID: 1458619

Report Number(s):: LLNL-JRNL-741093
Journal ID: ISSN 2470-0045; PLEEE8; SC0010517, AC02-05CH11231; TRN: US1901375

Grant/Contract Number:: SC0016248; SC0010517; AC52-07NA27344; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review E

Additional Journal Information:: Journal Volume: 97; Journal Issue: 6; Related Information: https://journals.aps.org/pre/supplemental/10.1103/PhysRevE.97.063207; Journal ID: ISSN 2470-0045

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; Equation of State; Physics - Plasma physics

Citation Formats


                    Driver, K. P., Soubiran, F., and Militzer, B. Path integral Monte Carlo simulations of warm dense aluminum.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevE.97.063207.

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                    Driver, K. P., Soubiran, F., & Militzer, B. Path integral Monte Carlo simulations of warm dense aluminum.  United States.  https://doi.org/10.1103/PhysRevE.97.063207

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                    Driver, K. P., Soubiran, F., and Militzer, B. Mon .  
"Path integral Monte Carlo simulations of warm dense aluminum".  United States.  https://doi.org/10.1103/PhysRevE.97.063207.  https://www.osti.gov/servlets/purl/1457418.

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@article{osti_1457418,

  title        = {Path integral Monte Carlo simulations of warm dense aluminum},

  author       = {Driver, K. P. and Soubiran, F. and Militzer, B.},

  abstractNote = {},

  doi          = {10.1103/PhysRevE.97.063207},

  journal      = {Physical Review E},

  number       = 6,

  volume       = 97,

  place        = {United States},

  year         = {2018},

  month        = {6}

}

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Figures / Tables:

FIG. 1: (a) Comparison of the PIMC/DFT-MD principal shock Hugoniot curve (P-ρ/ρ₀ space, ρ₀=2.70 g cm⁻³) with experiments^11,13,15,53 and various models, including the QEOS^50,73 and SESAME-1100⁴⁹ tables, Purgatorio⁶⁴, AC-TEX⁵⁶, Pseudoatom MD⁶⁸, and extended-plane-wave DFT⁷⁰. Methods that treat the quantum-mechanical shell structure of the ions reveal two compression maxima due tomore »

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First Principles Calculations of Shock Compressed Fluid Helium
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Militzer, B.
arXiv
DOI: 10.48550/arxiv.cond-mat/0609640

Works referencing / citing this record:

Theoretical investigation of the shock compressibility of copper in the average-atom approximation
journal, November 2018

Kadatskiy, M. A.; Khishchenko, K. V.
Physics of Plasmas, Vol. 25, Issue 11
DOI: 10.1063/1.5050248

Application of quantum-statistical methods to studies of thermodynamic and radiative processes in hot dense plasmas
journal, September 2019

Orlov, Nikolay Yu.; Kadatskiy, Maxim A.; Denisov, Oleg B.
Matter and Radiation at Extremes, Vol. 4, Issue 5
DOI: 10.1063/1.5096439

Quantum statistical approach for ionization potential depression in multi-component dense plasmas
journal, December 2019

Lin, Chengliang
Physics of Plasmas, Vol. 26, Issue 12
DOI: 10.1063/1.5124544

Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations
journal, December 2019

Soubiran, François; González-Cataldo, Felipe; Driver, Kevin P.
The Journal of Chemical Physics, Vol. 151, Issue 21
DOI: 10.1063/1.5126624

Thermal electronic properties of aluminum under pressure: The role of $s p$ to $3 d$ electron transfer
journal, November 2019

Wetta, Nadine; Pain, Jean-Christophe
Physical Review B, Vol. 100, Issue 20
DOI: 10.1103/physrevb.100.205127

Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense ${MgSiO}_{3}$
journal, January 2020

González-Cataldo, Felipe; Soubiran, François; Peterson, Henry
Physical Review B, Vol. 101, Issue 2
DOI: 10.1103/physrevb.101.024107

Correlations between conduction electrons in dense plasmas
journal, January 2020

Shaffer, Nathaniel R.; Starrett, Charles E.
Physical Review E, Vol. 101, Issue 1
DOI: 10.1103/physreve.101.013208

Ionization potential depression and Pauli blocking in degenerate plasmas at extreme densities
text, January 2018

Röpke, Gerd; Blaschke, David; Döppner, Tilo
arXiv
DOI: 10.48550/arxiv.1811.12912

Figures / Tables found in this record:

Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

Similar Records in DOE PAGES and OSTI.GOV collections:

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Title: Path integral Monte Carlo simulations of warm dense aluminum

Citation Formats

Figures / Tables:

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

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

Unified Approach for Molecular Dynamics and Density-Functional Theory journal, November 1985

Path integral Monte Carlo simulations of warm dense sodium journal, December 2016

Multiphase equation of state for carbon addressing high pressures and temperatures journal, June 2014

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

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

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

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

X-ray free-electron laser studies of dense plasmas journal, July 2015

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

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

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

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

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985

Path integral Monte Carlo simulations of warm dense sodium
journal, December 2016

Multiphase equation of state for carbon addressing high pressures and temperatures
journal, June 2014

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

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

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

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

X-ray free-electron laser studies of dense plasmas
journal, July 2015

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

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