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

We have performed simulations of the principal deuterium Hugoniot curve using coupled electron-ion Monte Carlo calculations. Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the 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 find a maximum compression of 4.85. This compression is approximately 5.5% higher than previous theoretical predictions and 15% higher than the most accurate experimental data. Thus first-principles simulations encompassing the most advanced techniques are in disagreement with the results of the best experiments.


Published in:
Physical Review Letters, 115, 4, 045301
Year:
2015
Publisher:
College Pk, Amer Physical Soc
ISSN:
0031-9007
Laboratories:




 Record created 2015-09-28, last modified 2018-03-17


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