2019
DOI: 10.1002/ctpp.201800173
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Metastable molecular fluid hydrogen at high pressures

Abstract: Warm dense hydrogen is studied in the region of fluid-fluid phase transition within the framework of the density functional theory. We report a procedure of obtaining metastable states and calculate the equation of state. Metastable states are diagnosed by pair correlation functions and values of conductivity. We obtain a strong overlapping through the density of metastable and equilibrium branches of pressure isotherms. This indicates the plasma nature of the phase transition. KEYWORDS density functional theo… Show more

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Cited by 6 publications
(5 citation statements)
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“…Therefore the transition between two molecular phases can be envisaged: between the fluid of molecules in the ground state and the growing fluid clusters of excited molecules. This that can qualitatively explain results of 49 . Thus the concept of the plasma phase transition [51][52][53] should be probably reserved for the transition at ultrahigh temperature as has been suggested recently after careful equilibrium analysis of this IMT 18 .…”
supporting
confidence: 77%
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“…Therefore the transition between two molecular phases can be envisaged: between the fluid of molecules in the ground state and the growing fluid clusters of excited molecules. This that can qualitatively explain results of 49 . Thus the concept of the plasma phase transition [51][52][53] should be probably reserved for the transition at ultrahigh temperature as has been suggested recently after careful equilibrium analysis of this IMT 18 .…”
supporting
confidence: 77%
“…Recently, the intriguing results have been published that reveal metastable states in fluid H 2 49 . The nature of these metastable states is not clear since they were found using the equilibrium FT-DFT approach.…”
mentioning
confidence: 99%
“…[23,37,38] Later, the insulator-to-metal transition concept has become widespread. [39] The most common approaches are the first principles molecular dynamics (FPMD) based on density functional theory (DFT) [40][41][42][43][44][45][46][47][48][49][50] and quantum Monte Carlo methods. [51][52][53][54][55][56][57][58][59][60] At the same time, the plethora of methods cannot fully explain the key properties of the transition, such as a large isotope effect, [21] a large latent heat of transition, [61] as well as the observed differences in the moments of the detected increase in absorption and reflectivity.…”
Section: Introductionmentioning
confidence: 99%
“…This DFT model contrasts with the finite temperature (FT) DFT method that is used routinely for warm dense fluid H 2 calculations. [42,[44][45][46][47][48][49] Our previous study of the non-adiabatic dynamics of individual electronic excitations [62] showed the possibility of the appearance of localized excitons during the plasma phase transition (excitons in liquids are not unusual, e. g. these states were discovered in liquid Xe). [73,74] The lifetimes of such excitons in fluid H 2 turned out to be of the order of 10 fs, which is much larger than a typical time step in FPMD.…”
Section: Introductionmentioning
confidence: 99%
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