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Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations

Journal Article · · Physical Review Letters
 [1];  [2];  [3];  [4];  [1]
  1. Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Physics
  2. Ecole Polytechnique Federale Lausanne (Switzlerland)
  3. Dept. of Physical and Chemical Sciences, Univ. of L’Aquila, L’Aquila (Italy)
  4. Univ. Pierre et Marie Curie, Paris (France)
+ Show Author Affiliations
We have performed accurate simulations of the Deuterium Hugoniot using Coupled Electron Ion Monte Carlo (CEIMC). Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the principal Hugoniot, where the system undergoes a continuous transition from a molecular fluid to a monatomic fluid. We include all relevant physical corrections so that a direct comparison to experiment can be made. Around 50 GPa we found a maximum compression of 4.85, roughly 10% larger than previous theoretical predictions and experimental data but still compatible with the latter because of their large uncertainty.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Univ. of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Organization:
DOE Office of Science; USDOE; USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
NA0001789
OSTI ID:
1565377
Alternate ID(s):
OSTI ID: 1198727
Journal Information:
Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 4 Vol. 115; ISSN 0031-9007; ISSN PRLTAO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (13)

The uniform electron gas at warm dense matter conditions journal May 2018
Nonadiabatic effects and excitonlike states during the insulator-to-metal transition in warm dense hydrogen journal March 2020
Plasma phase transition in warm dense hydrogen journal February 2018
Plasma phase transition (by the fiftieth anniversary of the prediction) journal March 2019
Benchmarking vdW-DF first-principles predictions against Coupled Electron-Ion Monte Carlo for high-pressure liquid hydrogen journal February 2019
Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids journal July 2016
Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties journal June 2019
Importance of finite-temperature exchange correlation for warm dense matter calculations journal June 2016
High-Precision Shock Wave Measurements of Deuterium: Evaluation of Exchange-Correlation Functionals at the Molecular-to-Atomic Transition journal January 2017
Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations journal January 2018
Phase diagram of hydrogen and a hydrogen-helium mixture at planetary conditions by Quantum Monte Carlo simulations text January 2017
The importance of finite-temperature exchange-correlation for warm dense matter calculations text January 2016
Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations text January 2018

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Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
Physics