Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa

Geng, Hua Y.; Hoffmann, R.; Wu, Q.

doi:10.1103/PhysRevB.92.104103

Title: Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa

Journal Article · Wed Sep 02 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.104103· OSTI ID:1371031

Geng, Hua Y. ^[1]; Hoffmann, R. ^[2]; Wu, Q. ^[3]

Inst. of Fluid Physics, Sichuan (China); Cornell Univ., Ithaca, NY (United States)
Cornell Univ., Ithaca, NY (United States)
Inst. of Fluid Physics, Sichuan (China)

Lattice stability and metastability, as well as melting, are vital features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic hydrogen are investigated up to 1.5 TPa. The computations show that the classical superheating degree is about 100 K, and the classical melting curve becomes flat at a level of 350 K when beyond 500 GPa. This data allows us to estimate the well depth and the potential barriers that must be overcome when the crystal melts. Inclusion of nuclear quantum effects (NQE) using path integral molecular dynamics (PIMD) predicts that both superheating limit and melting temperature are lowered to below room temperature, but the latter never reaches absolute zero. Detailed analysis indicates that the melting is thermally activated, rather than driven by pure zero-point motion (ZPM). This argument was further supported by extensive PIMD simulations, demonstrating the stability of Fddd structure against liquefaction at low temperatures.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); National Science Foundation (NSF)

Grant/Contract Number:: SC0001057; DESC0001057

OSTI ID:: 1371031

Alternate ID(s):: OSTI ID: 1213932

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 10; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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Predicted reentrant melting of dense hydrogen at ultra-high pressures Geng, Hua Y.; Wu, Q. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep36745	journal	November 2016
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Simple thermodynamic model for the hydrogen phase diagram Magdău, Ioan B.; Marqués, Miriam; Borgulya, Balint Physical Review B, Vol. 95, Issue 9 https://doi.org/10.1103/physrevb.95.094107	journal	March 2017
A simple thermodynamic model for the hydrogen phase diagram Magdău, Ioan B.; Marques, Miriam; Borgulya, Balint arXiv https://doi.org/10.48550/arxiv.1703.01165	text	January 2017
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Title: Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa

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