skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Optical properties of high-pressure fluid hydrogen across molecular dissociation

Journal Article · · Proceedings of the National Academy of Sciences of the United States of America

Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab initio methods and compared with recent experimental results. We confirm that at T > 3,000 K, both processes are continuous, while at T < 1,500 K, the first-order phase transition is accompanied by a discontinuity of the dc conductivity and the thermal conductivity, while both the reflectivity and absorption coefficient vary rapidly but continuously. Our results support the recent analysis of National Ignition Facility (NIF) experiments [Celliers PM, et al. (2018) Science 361:677–682], which assigned the inception of metallization to pressures where the reflectivity is ~0.3. Furthermore, our results also support the conclusion that the temperature plateau seen in laser-heated diamond-anvil cell (DAC) experiments at temperatures higher than 1,500 K corresponds to the onset of optical absorption, not to the phase transition.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
2911; AC52-07NA27344; HyLightExtreme
OSTI ID:
1509943
Alternate ID(s):
OSTI ID: 1545367
Journal Information:
Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America; ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 27 works
Citation information provided by
Web of Science

References (39)

Pathways to metallic hydrogen journal April 2009
Phase boundary of hot dense fluid hydrogen journal November 2015
Benchmarking vdW-DF first-principles predictions against Coupled Electron-Ion Monte Carlo for high-pressure liquid hydrogen journal February 2019
Metallization of fluid hydrogen
  • Nellis, W. J.; Louis, A. A.; Ashcroft, N. W.
  • Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, Vol. 356, Issue 1735 https://doi.org/10.1098/rsta.1998.0153
journal January 1998
Optical Properties of Fluid Hydrogen at the Transition to a Conducting State journal June 2016
Critical point and mechanism of the fluid–fluid phase transition in warm dense hydrogen journal June 2017
Quantum Monte Carlo Simulation of the High-Pressure Molecular-Atomic Crossover in Fluid Hydrogen journal December 2006
Hydrogen-helium mixtures in the interiors of giant planets journal January 2007
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Properties of Dense Fluid Hydrogen and Helium in Giant Gas Planets journal July 2007
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional journal November 2005
Striking isotope effect on the metallization phase lines of liquid hydrogen and deuterium journal September 2018
Molecular Dissociation in Hot, Dense Hydrogen journal February 1996
Local structure in dense hydrogen at the liquid-liquid phase transition by coupled electron-ion Monte Carlo journal December 2017
Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations journal April 2016
Electron localization properties in high pressure hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo journal December 2018
Free energy methods in coupled electron ion Monte Carlo journal December 2011
Evidence of a liquid-liquid phase transition in hot dense hydrogen journal April 2013
Direct observation of an abrupt insulator-to-metal transition in dense liquid deuterium journal June 2015
Minimum metallic conductivity of fluid hydrogen at 140 GPa (1.4 Mbar) journal February 1999
Insulator-metal transition in dense fluid deuterium journal August 2018
Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations journal January 2018
Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen journal June 2011
The properties of hydrogen and helium under extreme conditions journal November 2012
Plasma phase transition in hydrogen journal March 1985
A quantum fluid of metallic hydrogen suggested by first-principles calculations journal October 2004
Conductivity and dissociation in liquid metallic hydrogen and implications for planetary interiors journal October 2017
Metallization of Fluid Molecular Hydrogen at 140 GPa (1.4 Mbar) journal March 1996
Electronic excitations and metallization of dense solid hydrogen journal July 2013
Thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations journal May 2008
Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations journal June 2010
Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure journal February 2013
Phase Transition in a Strongly Nonideal Deuterium Plasma Generated by Quasi-Isentropical Compression at Megabar Pressures journal October 2007
Fluid hydrogen at high density: The plasma phase transition journal May 1989
First-order liquid-liquid phase transition in dense hydrogen journal November 2010
Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems journal June 1957
Liquid-liquid phase transition in compressed hydrogen from first-principles simulations journal March 2003
The Boltzmann Equation in the Theory of Electrical Conduction in Metals journal April 1958
Evidence of a first-order phase transition to metallic hydrogen journal April 2016

Similar Records

Techniques for studying materials under extreme states of high energy density compression
Journal Article · Wed Jun 02 00:00:00 EDT 2021 · Physics of Plasmas · OSTI ID:1509943

Thermodynamics of the insulator-metal transition in dense liquid deuterium
Journal Article · Mon Mar 16 00:00:00 EDT 2020 · Physical Review. B · OSTI ID:1509943

Pressure-induced metallization of the halide perovskite (CH3NH3)PbI3
Journal Article · Tue Mar 14 00:00:00 EDT 2017 · Journal of the American Chemical Society · OSTI ID:1509943