Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations

Pierleoni, Carlo; Morales, Miguel A.; Rillo, Giovanni; Holzmann, Markus; Ceperley, David M.

doi:10.1073/pnas.1603853113

Title: Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations

Journal Article · Wed Apr 20 00:00:00 EDT 2016 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1603853113· OSTI ID:1248409

; Morales, Miguel A.; Rillo, Giovanni; Holzmann, Markus; Ceperley, David M.

We report results of quantum Monte Carlo simulations that indicate that the two phenomena occur simultaneously through a first-order phase transition in fluid hydrogen at megabar pressures and temperatures of 1,000 K. The predicted pressures are close to claims of metallization based on static compression experiments but are lower than that of recent dynamic compression measurements. The simulation results represent the most reliable theoretical prediction yet of the liquid–liquid transition in hydrogen and provide constraints for future experiments.

View Journal Article

Cite

Export

Save

Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; NA0001789; NA0002911

OSTI ID:: 1248409

Alternate ID(s):: OSTI ID: 1335030; OSTI ID: 1358614; OSTI ID: 1368010

Report Number(s):: LLNL-JRNL-680318

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 Vol. 113 Journal Issue: 18; 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: 85 works

Citation information provided by
Web of Science

References (37)

Phase boundary of hot dense fluid hydrogen Ohta, Kenji; Ichimaru, Kota; Einaga, Mari Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep16560	journal	November 2015
Progress in Warm Dense Matter and Planetary Physics Lorenzen, Winfried; Becker, Andreas; Redmer, Ronald Lecture Notes in Computational Science and Engineering https://doi.org/10.1007/978-3-319-04912-0_8	book	January 2014
Synchrotron Infrared Measurements of Dense Hydrogen to 360 GPa Zha, Chang-Sheng; Liu, Zhenxian; Hemley, Russell J. Physical Review Letters, Vol. 108, Issue 14 https://doi.org/10.1103/PhysRevLett.108.146402	journal	April 2012
High-Pressure Measurements of Hydrogen Phase IV Using Synchrotron Infrared Spectroscopy Zha, Chang-sheng; Liu, Zhenxian; Ahart, Muhtar Physical Review Letters, Vol. 110, Issue 21 https://doi.org/10.1103/PhysRevLett.110.217402	journal	May 2013
First Principles Methods: A Perspective from Quantum Monte Carlo Morales, Miguel; Clay, Raymond; Pierleoni, Carlo Entropy, Vol. 16, Issue 1 https://doi.org/10.3390/e16010287	journal	December 2013
Quantum Monte Carlo simulations of solids Foulkes, W. M. C.; Mitas, L.; Needs, R. J. Reviews of Modern Physics, Vol. 73, Issue 1 https://doi.org/10.1103/RevModPhys.73.33	journal	January 2001
Molecular Dissociation in Hot, Dense Hydrogen Magro, W. R.; Ceperley, D. M.; Pierleoni, C. Physical Review Letters, Vol. 76, Issue 8 https://doi.org/10.1103/PhysRevLett.76.1240	journal	February 1996
Dynamic compression of materials: metallization of fluid hydrogen at high pressures Nellis, W. J. Reports on Progress in Physics, Vol. 69, Issue 5 https://doi.org/10.1088/0034-4885/69/5/R05	journal	April 2006
The solid molecular hydrogens in the condensed phase: Fundamentals and static properties Silvera, Isaac F. Reviews of Modern Physics, Vol. 52, Issue 2 https://doi.org/10.1103/RevModPhys.52.393	journal	April 1980
Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation Mazzola, Guglielmo; Yunoki, Seiji; Sorella, Sandro Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4487	journal	March 2014
Mixed Molecular and Atomic Phase of Dense Hydrogen Howie, Ross T.; Guillaume, Christophe L.; Scheler, Thomas Physical Review Letters, Vol. 108, Issue 12 https://doi.org/10.1103/PhysRevLett.108.125501	journal	March 2012
Hydrogen at high pressure Maksimov, Evgenii G.; Shilov, Yurii I. Physics-Uspekhi, Vol. 42, Issue 11 https://doi.org/10.1070/PU1999v042n11ABEH000666	journal	November 1999
Optical studies of solid hydrogen to 320 GPa and evidence for black hydrogen Loubeyre, Paul; Occelli, Florent; LeToullec, René Nature, Vol. 416, Issue 6881 https://doi.org/10.1038/416613a	journal	April 2002
Free energy methods in coupled electron ion Monte Carlo Liberatore, Elisa; Morales, Miguel A.; Ceperley, David M. Molecular Physics, Vol. 109, Issue 23-24 https://doi.org/10.1080/00268976.2011.624992	journal	December 2011
Thermodynamic properties and electrical conductivity of hydrogen under multiple shock compression to 150 GPa Ternovoi, V. Ya.; Filimonov, A. S.; Fortov, V. E. Physica B: Condensed Matter, Vol. 265, Issue 1-4 https://doi.org/10.1016/S0921-4526(98)01303-9	journal	April 1999
Evidence of a liquid-liquid phase transition in hot dense hydrogen Dzyabura, V.; Zaghoo, M.; Silvera, I. F. Proceedings of the National Academy of Sciences, Vol. 110, Issue 20 https://doi.org/10.1073/pnas.1300718110	journal	April 2013
Direct observation of an abrupt insulator-to-metal transition in dense liquid deuterium Knudson, M. D.; Desjarlais, M. P.; Becker, A. Science, Vol. 348, Issue 6242 https://doi.org/10.1126/science.aaa7471	journal	June 2015
Minimum metallic conductivity of fluid hydrogen at 140 GPa (1.4 Mbar) Nellis, W. J.; Weir, S. T.; Mitchell, A. C. Physical Review B, Vol. 59, Issue 5 https://doi.org/10.1103/PhysRevB.59.3434	journal	February 1999
Distinct Metallization and Atomization Transitions in Dense Liquid Hydrogen Mazzola, Guglielmo; Sorella, Sandro Physical Review Letters, Vol. 114, Issue 10 https://doi.org/10.1103/PhysRevLett.114.105701	journal	March 2015
Raman spectroscopy of hot hydrogen above 200 GPa Howie, Ross T.; Dalladay-Simpson, Philip; Gregoryanz, Eugene Nature Materials, Vol. 14, Issue 5 https://doi.org/10.1038/nmat4213	journal	February 2015
The properties of hydrogen and helium under extreme conditions McMahon, Jeffrey M.; Morales, Miguel A.; Pierleoni, Carlo Reviews of Modern Physics, Vol. 84, Issue 4 https://doi.org/10.1103/RevModPhys.84.1607	journal	November 2012
Plasma phase transition in hydrogen Ebeling, W.; Richert, W. Physics Letters A, Vol. 108, Issue 2 https://doi.org/10.1016/0375-9601(85)90521-3	journal	March 1985
Raman measurements of phase transitions in dense solid hydrogen and deuterium to 325 GPa Zha, Chang-sheng; Cohen, R. E.; Mao, Ho-kwang Proceedings of the National Academy of Sciences, Vol. 111, Issue 13 https://doi.org/10.1073/pnas.1402737111	journal	March 2014
Metallization of Fluid Molecular Hydrogen at 140 GPa (1.4 Mbar) Weir, S. T.; Mitchell, A. C.; Nellis, W. J. Physical Review Letters, Vol. 76, Issue 11 https://doi.org/10.1103/PhysRevLett.76.1860	journal	March 1996
On the Possibility of a Metallic Modification of Hydrogen Wigner, E.; Huntington, H. B. The Journal of Chemical Physics, Vol. 3, Issue 12 https://doi.org/10.1063/1.1749590	journal	December 1935
Ultrahigh-pressure transitions in solid hydrogen Mao, Ho-kwang; Hemley, Russell J. Reviews of Modern Physics, Vol. 66, Issue 2 https://doi.org/10.1103/RevModPhys.66.671	journal	April 1994
Electronic excitations and metallization of dense solid hydrogen Cohen, R. E.; Naumov, Ivan I.; Hemley, Russell J. Proceedings of the National Academy of Sciences, Vol. 110, Issue 34 https://doi.org/10.1073/pnas.1312256110	journal	July 2013
Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations Morales, M. A.; Pierleoni, C.; Schwegler, E. Proceedings of the National Academy of Sciences, Vol. 107, Issue 29 https://doi.org/10.1073/pnas.1007309107	journal	June 2010
Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure Morales, Miguel A.; McMahon, Jeffrey M.; Pierleoni, Carlo Physical Review Letters, Vol. 110, Issue 6 https://doi.org/10.1103/PhysRevLett.110.065702	journal	February 2013
Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo Clay, Raymond C.; Mcminis, Jeremy; McMahon, Jeffrey M. Physical Review B, Vol. 89, Issue 18 https://doi.org/10.1103/PhysRevB.89.184106	journal	May 2014
Phase Transition in a Strongly Nonideal Deuterium Plasma Generated by Quasi-Isentropical Compression at Megabar Pressures Fortov, V. E.; Ilkaev, R. I.; Arinin, V. A. Physical Review Letters, Vol. 99, Issue 18 https://doi.org/10.1103/PhysRevLett.99.185001	journal	October 2007
Pressure-produced ionization of nonideal plasma in a megabar range of dynamic pressures Fortov, V. E.; Ternovoi, V. Ya.; Zhernokletov, M. V. Journal of Experimental and Theoretical Physics, Vol. 97, Issue 2 https://doi.org/10.1134/1.1608993	journal	August 2003
Fluid hydrogen at high density: The plasma phase transition Saumon, D.; Chabrier, G. Physical Review Letters, Vol. 62, Issue 20 https://doi.org/10.1103/PhysRevLett.62.2397	journal	May 1989
First-order liquid-liquid phase transition in dense hydrogen Lorenzen, Winfried; Holst, Bastian; Redmer, Ronald Physical Review B, Vol. 82, Issue 19 https://doi.org/10.1103/PhysRevB.82.195107	journal	November 2010
Liquid-liquid phase transition in compressed hydrogen from first-principles simulations Scandolo, S. Proceedings of the National Academy of Sciences, Vol. 100, Issue 6 https://doi.org/10.1073/pnas.0038012100	journal	March 2003
Conductive dense hydrogen Eremets, M. I.; Troyan, I. A. Nature Materials, Vol. 10, Issue 12 https://doi.org/10.1038/nmat3175	journal	November 2011
Evidence of a first-order phase transition to metallic hydrogen Zaghoo, Mohamed; Salamat, Ashkan; Silvera, Isaac F. Physical Review B, Vol. 93, Issue 15 https://doi.org/10.1103/PhysRevB.93.155128	journal	April 2016

Similar Records

Benchmarking vdW‐DF first‐principles predictions against Coupled Electron–Ion Monte Carlo for high‐pressure liquid hydrogen

Journal Article · Sun Feb 17 00:00:00 EST 2019 · Contributions to Plasma Physics · OSTI ID:1248409

Gorelov, Vitaly; Pierleoni, Carlo; Ceperley, David M.

Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas

Journal Article · Mon Nov 20 00:00:00 EST 2017 · Journal of Chemical Physics · OSTI ID:1248409

Zhang, Shuai; Militzer, Burkhard; Benedict, Lorin X.; +3 more

Local structure in dense hydrogen at the liquid–liquid phase transition by coupled electron–ion Monte Carlo

Journal Article · Wed Dec 27 00:00:00 EST 2017 · Contributions to Plasma Physics · OSTI ID:1248409

Pierleoni, Carlo; Holzmann, Markus; Ceperley, David M.

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
97 MATHEMATICS AND COMPUTING
high pressure
phase transitions
quantum Monte Carlo
hydrogen metallization
molecular dissociation
97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE

Title: Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations

Citation Formats

References (37)

Similar Records

Related Subjects