| ATOMIC AND MOLECULAR PHYSICS |
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Towards the Same Line of Liquid–Liquid Phase Transition of Dense Hydrogen from Various Theoretical Predictions |
| Binbin Lu†, Dongdong Kang†, Dan Wang, Tianyu Gao, Jiayu Dai** |
Department of Physics, National University of Defense Technology, Changsha 410073
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| Cite this article: |
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Binbin Lu, Dongdong Kang, Dan Wang et al 2019 Chin. Phys. Lett. 36 103102 |
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Abstract For a long time, there have been huge discrepancies between different models and experiments concerning the liquid–liquid phase transition (LLPT) in dense hydrogen. We present the results of extensive calculations of the LLPT in dense hydrogen using the most expensive first-principle path-integral molecular dynamics simulations available. The nonlocal density functional rVV10 and the hybrid functional PBE0 are used to improve the description of the electronic structure of hydrogen. Of all the density functional theory calculations available, we report the most consistent results through quantum Monte Carlo simulations and coupled electron-ion Monte Carlo simulations of the LLPT in dense hydrogen. The critical point of the first-order LLPT is estimated to be above 2000 K according to the equation of state. Moreover, the metallization pressure obtained from the jump of dc electrical conductivity almost coincides with the plateau of equation of state.
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Received: 15 September 2019
Published: 24 September 2019
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| PACS: |
31.15.-p
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(Calculations and mathematical techniques in atomic and molecular physics)
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64.70.Ja
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(Liquid-liquid transitions)
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62.50.-p
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(High-pressure effects in solids and liquids)
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| Fund: Supported by the National Natural Science Foundation of China under Grant Nos 11774429, 11874424 and U1830206, the Science Challenge Project under Grant No TZ2016001, the National Key R&D Program of China under Grant No 2017YFA0403200, the Science and Technology Project of Hunan Province under Grant No 2017RS3038, and the Advanced Research Foundation of National University of Defense Technology under Grant No JQ14-02-01. |
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