High temperature Raman analysis of hydrogen phase IV from molecular dynamics

I. B. Magdau; G. J. Ackland

doi:10.1088/1742-6596/500/3/032012

High temperature Raman analysis of hydrogen phase IV from molecular dynamics

I. B. Magdau^*, G. J. Ackland

^*Corresponding author for this work

School of Physics and Astronomy

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

We extend our previous studies on phase IV of solid hydrogen by employing larger cells and k-sampling. We show that uncorrelated hexagonal rotations in the weakly bounded G ''-layers are needed to account for the experimentally measured Raman spectrum. In large simulations we find no evidence of proton diffusion or layer fluctuations, which we believe are the result of finite size effects. In calculations at higher pressures (above 400 GPa) we identify a new possible candidate for phase IV. We, finally, proposed a revised phase diagram based on our previous and present results.

Original language	English
Title of host publication	18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19
Editors	W Buttler, M Furlanetto, W Evans
Place of Publication	BRISTOL
Publisher	IOP Publishing
Number of pages	6
DOIs	https://doi.org/10.1088/1742-6596/500/3/032012
Publication status	Published - 2014
Event	18th Joint Int Conf of the APS Topical-Grp on Shock Compress of Condensed Matter / 24th Int Conf of the Int-Assoc-for-the-Advancement-of-High-Pressure-Sci-and-Technol - Seattle, United Kingdom Duration: 7 Jul 2013 → 12 Jul 2013

Publication series

Name	Journal of Physics Conference Series
Publisher	IOP PUBLISHING LTD
Volume	500
ISSN (Print)	1742-6588

Conference

Conference	18th Joint Int Conf of the APS Topical-Grp on Shock Compress of Condensed Matter / 24th Int Conf of the Int-Assoc-for-the-Advancement-of-High-Pressure-Sci-and-Technol
Country/Territory	United Kingdom
Period	7/07/13 → 12/07/13

Keywords / Materials (for Non-textual outputs)

SOLID HYDROGEN

Access to Document

10.1088/1742-6596/500/3/032012

Cite this

@inproceedings{75680be27871450db089b26977e54b18,

title = "High temperature Raman analysis of hydrogen phase IV from molecular dynamics",

abstract = "We extend our previous studies on phase IV of solid hydrogen by employing larger cells and k-sampling. We show that uncorrelated hexagonal rotations in the weakly bounded G ''-layers are needed to account for the experimentally measured Raman spectrum. In large simulations we find no evidence of proton diffusion or layer fluctuations, which we believe are the result of finite size effects. In calculations at higher pressures (above 400 GPa) we identify a new possible candidate for phase IV. We, finally, proposed a revised phase diagram based on our previous and present results.",

keywords = "SOLID HYDROGEN",

author = "Magdau, {I. B.} and Ackland, {G. J.}",

year = "2014",

doi = "10.1088/1742-6596/500/3/032012",

language = "English",

series = "Journal of Physics Conference Series",

publisher = "IOP Publishing",

editor = "W Buttler and M Furlanetto and W Evans",

booktitle = "18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19",

note = "18th Joint Int Conf of the APS Topical-Grp on Shock Compress of Condensed Matter / 24th Int Conf of the Int-Assoc-for-the-Advancement-of-High-Pressure-Sci-and-Technol ; Conference date: 07-07-2013 Through 12-07-2013",

}

Magdau, IB & Ackland, GJ 2014, High temperature Raman analysis of hydrogen phase IV from molecular dynamics. in W Buttler, M Furlanetto & W Evans (eds), 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19. Journal of Physics Conference Series, vol. 500, IOP Publishing, BRISTOL, 18th Joint Int Conf of the APS Topical-Grp on Shock Compress of Condensed Matter / 24th Int Conf of the Int-Assoc-for-the-Advancement-of-High-Pressure-Sci-and-Technol, United Kingdom, 7/07/13. https://doi.org/10.1088/1742-6596/500/3/032012

TY - GEN

T1 - High temperature Raman analysis of hydrogen phase IV from molecular dynamics

AU - Magdau, I. B.

AU - Ackland, G. J.

PY - 2014

Y1 - 2014

N2 - We extend our previous studies on phase IV of solid hydrogen by employing larger cells and k-sampling. We show that uncorrelated hexagonal rotations in the weakly bounded G ''-layers are needed to account for the experimentally measured Raman spectrum. In large simulations we find no evidence of proton diffusion or layer fluctuations, which we believe are the result of finite size effects. In calculations at higher pressures (above 400 GPa) we identify a new possible candidate for phase IV. We, finally, proposed a revised phase diagram based on our previous and present results.

AB - We extend our previous studies on phase IV of solid hydrogen by employing larger cells and k-sampling. We show that uncorrelated hexagonal rotations in the weakly bounded G ''-layers are needed to account for the experimentally measured Raman spectrum. In large simulations we find no evidence of proton diffusion or layer fluctuations, which we believe are the result of finite size effects. In calculations at higher pressures (above 400 GPa) we identify a new possible candidate for phase IV. We, finally, proposed a revised phase diagram based on our previous and present results.

KW - SOLID HYDROGEN

U2 - 10.1088/1742-6596/500/3/032012

DO - 10.1088/1742-6596/500/3/032012

M3 - Conference contribution

T3 - Journal of Physics Conference Series

BT - 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19

A2 - Buttler, W

A2 - Furlanetto, M

A2 - Evans, W

PB - IOP Publishing

CY - BRISTOL

T2 - 18th Joint Int Conf of the APS Topical-Grp on Shock Compress of Condensed Matter / 24th Int Conf of the Int-Assoc-for-the-Advancement-of-High-Pressure-Sci-and-Technol

Y2 - 7 July 2013 through 12 July 2013

ER -

High temperature Raman analysis of hydrogen phase IV from molecular dynamics

Abstract

Publication series

Conference

Keywords / Materials (for Non-textual outputs)

Access to Document

Fingerprint

Cite this