Quantum simulation of low-temperature metallic liquid hydrogen

Ji Chen; Li Xin-Zheng; Qianfan Zhang; Matt Probert; Chris J. Pickard; Richard J. Needs; Angelos Michaelides; Enge Wang

doi:10.1038/ncomms3064

Quantum simulation of low-temperature metallic liquid hydrogen

Ji Chen, Li Xin-Zheng, Qianfan Zhang, Matt Probert, Chris J. Pickard, Richard J. Needs, Angelos Michaelides, Enge Wang

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

The melting temperature of solid hydrogen drops with pressure above ~65GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low-temperature liquid state might be non-molecular and metallic, although evidence for such behaviour is lacking. Here we report results for hydrogen at high pressures using ab initio methods, which include a description of the quantum motion of the protons. We determine the melting temperature as a function of pressure and find an atomic solid phase from 500 to 800GPa, which melts at <200K. Beyond this and up to 1,200GPa, a metallic atomic liquid is stable at temperatures as low as 50K. The quantum motion of the protons is critical to the low melting temperature reported, as simulations with classical nuclei lead to considerably higher melting temperatures of ~300K across the entire pressure range considered.

Original language	English
Article number	2064
Number of pages	4
Journal	Nature Communications
Volume	4
DOIs	https://doi.org/10.1038/ncomms3064
Publication status	Published - 28 Jun 2013

Bibliographical note

©2013 Macmillan Publishers Limited. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. To view a copy of this licence visit http://creativecommons.org/licenses/by/3.0/.

Keywords

hydrogen
melting
phase diagram
ab initio study
path integral molecular dynamics
Coexistence

Access to Document

10.1038/ncomms3064

Ncomms3064
©2013 Macmillan Publishers Limited. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. To view a copy of this licence visit http://creativecommons.org/licenses/by/3.0/.
Final published version, 623 KB

Cite this

@article{77a7b7dd70104652bf3d16bf1db1952c,

title = "Quantum simulation of low-temperature metallic liquid hydrogen",

abstract = "The melting temperature of solid hydrogen drops with pressure above ~65GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low-temperature liquid state might be non-molecular and metallic, although evidence for such behaviour is lacking. Here we report results for hydrogen at high pressures using ab initio methods, which include a description of the quantum motion of the protons. We determine the melting temperature as a function of pressure and find an atomic solid phase from 500 to 800GPa, which melts at <200K. Beyond this and up to 1,200GPa, a metallic atomic liquid is stable at temperatures as low as 50K. The quantum motion of the protons is critical to the low melting temperature reported, as simulations with classical nuclei lead to considerably higher melting temperatures of ~300K across the entire pressure range considered. ",

keywords = "hydrogen, melting, phase diagram, ab initio study, path integral molecular dynamics, Coexistence",

author = "Ji Chen and Li Xin-Zheng and Qianfan Zhang and Matt Probert and Pickard, {Chris J.} and Needs, {Richard J.} and Angelos Michaelides and Enge Wang",

note = "{\textcopyright}2013 Macmillan Publishers Limited. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. To view a copy of this licence visit http://creativecommons.org/licenses/by/3.0/.",

year = "2013",

month = jun,

day = "28",

doi = "10.1038/ncomms3064",

language = "English",

volume = "4",

journal = "Nature Communications",

issn = "2041-1723",

publisher = "Nature Publishing Group",

}

TY - JOUR

T1 - Quantum simulation of low-temperature metallic liquid hydrogen

AU - Chen, Ji

AU - Xin-Zheng, Li

AU - Zhang, Qianfan

AU - Probert, Matt

AU - Pickard, Chris J.

AU - Needs, Richard J.

AU - Michaelides, Angelos

AU - Wang, Enge

N1 - ©2013 Macmillan Publishers Limited. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. To view a copy of this licence visit http://creativecommons.org/licenses/by/3.0/.

PY - 2013/6/28

Y1 - 2013/6/28

N2 - The melting temperature of solid hydrogen drops with pressure above ~65GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low-temperature liquid state might be non-molecular and metallic, although evidence for such behaviour is lacking. Here we report results for hydrogen at high pressures using ab initio methods, which include a description of the quantum motion of the protons. We determine the melting temperature as a function of pressure and find an atomic solid phase from 500 to 800GPa, which melts at <200K. Beyond this and up to 1,200GPa, a metallic atomic liquid is stable at temperatures as low as 50K. The quantum motion of the protons is critical to the low melting temperature reported, as simulations with classical nuclei lead to considerably higher melting temperatures of ~300K across the entire pressure range considered.

AB - The melting temperature of solid hydrogen drops with pressure above ~65GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low-temperature liquid state might be non-molecular and metallic, although evidence for such behaviour is lacking. Here we report results for hydrogen at high pressures using ab initio methods, which include a description of the quantum motion of the protons. We determine the melting temperature as a function of pressure and find an atomic solid phase from 500 to 800GPa, which melts at <200K. Beyond this and up to 1,200GPa, a metallic atomic liquid is stable at temperatures as low as 50K. The quantum motion of the protons is critical to the low melting temperature reported, as simulations with classical nuclei lead to considerably higher melting temperatures of ~300K across the entire pressure range considered.

KW - hydrogen

KW - melting

KW - phase diagram

KW - ab initio study

KW - path integral molecular dynamics

KW - Coexistence

U2 - 10.1038/ncomms3064

DO - 10.1038/ncomms3064

M3 - Article

SN - 2041-1723

VL - 4

JO - Nature Communications

JF - Nature Communications

M1 - 2064

ER -