First-principles calculations of solid and liquid aluminum optical absorption spectra near the melting curve: Ambient and high-pressure results

Ogitsu, Tadashi; Benedict, Lorin X.; Schwegler, Eric; Draeger, Erik W.; Prendergast, David

doi:10.1103/PhysRevB.80.214105

Title: First-principles calculations of solid and liquid aluminum optical absorption spectra near the melting curve: Ambient and high-pressure results

Abstract

Here, we present ab initio calculations of the linear optical conductivity of heated Al at ambient pressure and at the conditions relevant for shock melting (P~125 GPa, T~5000 K). It is shown that the visible and near-UV optical spectrum is very sensitive to the phase (fcc solid versus liquid) of Al for both P=0 and 125 GPa. The ambient-P results confirm an earlier prediction and the results of a recent experiment while the high-(P,T) results allow us to conclude that in situ measurements of optical constants should be able to diagnose the shock melting of Al.

Authors:

Ogitsu, Tadashi ^[1]; Benedict, Lorin X. ^[1]; Schwegler, Eric ^[1]; Draeger, Erik W. ^[1]; Prendergast, David ^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Publication Date:: Fri Dec 04 00:00:00 EST 2009

Research Org.:: Lawrence Livermore National Lab., Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1281666

Report Number(s):: LLNL-JRNL-418294
Journal ID: ISSN 1098-0121

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 80; Journal Issue: 21; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Ogitsu, Tadashi, Benedict, Lorin X., Schwegler, Eric, Draeger, Erik W., and Prendergast, David. First-principles calculations of solid and liquid aluminum optical absorption spectra near the melting curve: Ambient and high-pressure results.  United States: N. p., 2009. 
Web.  doi:10.1103/PhysRevB.80.214105.

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                    Ogitsu, Tadashi, Benedict, Lorin X., Schwegler, Eric, Draeger, Erik W., & Prendergast, David. First-principles calculations of solid and liquid aluminum optical absorption spectra near the melting curve: Ambient and high-pressure results.  United States.  https://doi.org/10.1103/PhysRevB.80.214105

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                    Ogitsu, Tadashi, Benedict, Lorin X., Schwegler, Eric, Draeger, Erik W., and Prendergast, David. Fri .  
"First-principles calculations of solid and liquid aluminum optical absorption spectra near the melting curve: Ambient and high-pressure results".  United States.  https://doi.org/10.1103/PhysRevB.80.214105.  https://www.osti.gov/servlets/purl/1281666.

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@article{osti_1281666,

  title        = {First-principles calculations of solid and liquid aluminum optical absorption spectra near the melting curve: Ambient and high-pressure results},

  author       = {Ogitsu, Tadashi and Benedict, Lorin X. and Schwegler, Eric and Draeger, Erik W. and Prendergast, David},

  abstractNote = {Here, we present ab initio calculations of the linear optical conductivity of heated Al at ambient pressure and at the conditions relevant for shock melting (P~125 GPa, T~5000 K). It is shown that the visible and near-UV optical spectrum is very sensitive to the phase (fcc solid versus liquid) of Al for both P=0 and 125 GPa. The ambient-P results confirm an earlier prediction and the results of a recent experiment while the high-(P,T) results allow us to conclude that in situ measurements of optical constants should be able to diagnose the shock melting of Al.},

  doi          = {10.1103/PhysRevB.80.214105},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 21,

  volume       = 80,

  place        = {United States},

  year         = {Fri Dec 04 00:00:00 EST 2009},

  month        = {Fri Dec 04 00:00:00 EST 2009}

}

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Title: First-principles calculations of solid and liquid aluminum optical absorption spectra near the melting curve: Ambient and high-pressure results

Abstract

Citation Formats

Thermal equilibration in a shock wave journal, April 1992

Electron-ion equilibration in a strongly coupled plasma journal, October 1995

GaAs under Intense Ultrafast Excitation: Response of the Dielectric Function journal, January 1998

Ultrafast electron and lattice dynamics in semiconductors at high excited carrier densities journal, January 2000

Broadband Dielectric Function of Nonequilibrium Warm Dense Gold journal, June 2006

Dielectric function for a model of laser-excited GaAs journal, January 2001

Response of GaAs to fast intense laser pulses journal, November 1998

Band Structure of Aluminum journal, June 1960

Electronic Structure of Polyvalent Metals journal, June 1960

The Fermi surface of aluminium journal, December 1963

Interband Absorption and the Optical Properties of Polyvalent Metals journal, March 1971

Optical properties of liquid aluminum in the energy range 1.2–3.5 eV journal, May 1993

Analysis of the optical properties of liquid aluminum journal, August 1993

Electronic charge density of aluminum journal, March 1973

Optical properties of liquid metals at high temperatures journal, December 1969

Femtosecond dynamics of the laser-induced solid-to-liquid phase transition in aluminum journal, June 2007

Calculation of optical absorption in Al across the solid-to-liquid transition journal, February 2005

Optical absorption in aluminium and the effect of temperature journal, March 1972

Effect of pressure on the optical absorption in aluminium journal, November 1984

High pressure as a probe of electron structure: Aluminum journal, November 1985

Interband absorption in aluminium under pressure journal, January 1986

Multiple x-ray diffraction to determine transverse and longitudinal lattice deformation in shocked lithium fluoride journal, February 2001

High-pressure nanocrystalline structure of a shock-compressed single crystal of iron journal, December 2008

Inhomogeneous Electron Gas journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Efficient pseudopotentials for plane-wave calculations journal, January 1991

Special Points in the Brillouin Zone journal, December 1973

Mean-Value Point in the Brillouin Zone journal, June 1973

Self-interaction correction to density-functional approximations for many-electron systems journal, May 1981

Quasiparticle properties of a simple metal at high electron temperatures journal, August 2002

Finite-temperature quasiparticle self-consistent GW approximation journal, July 2006

Optimal basis sets for detailed Brillouin-zone integrations journal, December 1996

Linear optical properties of solids within the full-potential linearized augmented planewave method journal, July 2006

Ab initio melting curve of the fcc phase of aluminum journal, May 2002

Test of a theoretical equation of state for elemental solids and liquids journal, September 2003

Thermal equilibration in a shock wave
journal, April 1992

Electron-ion equilibration in a strongly coupled plasma
journal, October 1995

GaAs under Intense Ultrafast Excitation: Response of the Dielectric Function
journal, January 1998

Ultrafast electron and lattice dynamics in semiconductors at high excited carrier densities
journal, January 2000

Broadband Dielectric Function of Nonequilibrium Warm Dense Gold
journal, June 2006

Dielectric function for a model of laser-excited GaAs
journal, January 2001

Response of GaAs to fast intense laser pulses
journal, November 1998

Band Structure of Aluminum
journal, June 1960

Electronic Structure of Polyvalent Metals
journal, June 1960

The Fermi surface of aluminium
journal, December 1963

Interband Absorption and the Optical Properties of Polyvalent Metals
journal, March 1971

Optical properties of liquid aluminum in the energy range 1.2–3.5 eV
journal, May 1993

Analysis of the optical properties of liquid aluminum
journal, August 1993

Electronic charge density of aluminum
journal, March 1973

Optical properties of liquid metals at high temperatures
journal, December 1969

Femtosecond dynamics of the laser-induced solid-to-liquid phase transition in aluminum
journal, June 2007

Calculation of optical absorption in Al across the solid-to-liquid transition
journal, February 2005

Optical absorption in aluminium and the effect of temperature
journal, March 1972

Effect of pressure on the optical absorption in aluminium
journal, November 1984

High pressure as a probe of electron structure: Aluminum
journal, November 1985

Interband absorption in aluminium under pressure
journal, January 1986

Multiple x-ray diffraction to determine transverse and longitudinal lattice deformation in shocked lithium fluoride
journal, February 2001

High-pressure nanocrystalline structure of a shock-compressed single crystal of iron
journal, December 2008

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Special Points in the Brillouin Zone
journal, December 1973

Mean-Value Point in the Brillouin Zone
journal, June 1973

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Quasiparticle properties of a simple metal at high electron temperatures
journal, August 2002

Finite-temperature quasiparticle self-consistent $GW$ approximation
journal, July 2006

Optimal basis sets for detailed Brillouin-zone integrations
journal, December 1996

Linear optical properties of solids within the full-potential linearized augmented planewave method
journal, July 2006

Ab initio melting curve of the fcc phase of aluminum
journal, May 2002

Test of a theoretical equation of state for elemental solids and liquids
journal, September 2003