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

Abstract

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. 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.

Authors:
; ; ORCiD logo; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1509943
Grant/Contract Number:  
2911; E-AC52-07NA27344
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America; Journal ID: ISSN 0027-8424
Publisher:
Proceedings of the National Academy of Sciences
Country of Publication:
United States
Language:
English

Citation Formats

Rillo, Giovanni, Morales, Miguel A., Ceperley, David M., and Pierleoni, Carlo. Optical properties of high-pressure fluid hydrogen across molecular dissociation. United States: N. p., 2019. Web. doi:10.1073/pnas.1818897116.
Rillo, Giovanni, Morales, Miguel A., Ceperley, David M., & Pierleoni, Carlo. Optical properties of high-pressure fluid hydrogen across molecular dissociation. United States. doi:10.1073/pnas.1818897116.
Rillo, Giovanni, Morales, Miguel A., Ceperley, David M., and Pierleoni, Carlo. Tue . "Optical properties of high-pressure fluid hydrogen across molecular dissociation". United States. doi:10.1073/pnas.1818897116.
@article{osti_1509943,
title = {Optical properties of high-pressure fluid hydrogen across molecular dissociation},
author = {Rillo, Giovanni and Morales, Miguel A. and Ceperley, David M. and Pierleoni, Carlo},
abstractNote = {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. 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.},
doi = {10.1073/pnas.1818897116},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {4}
}

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Works referenced in this record:

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996