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Atomic Diffusion in Solid Molecular Hydrogen
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2013 (English)In: Scientific Reports, ISSN 2045-2322, Vol. 3, 2340- p.Article in journal (Refereed) Published
Abstract [en]

We performed ab initio molecular dynamics simulations of the C2c and Cmca-12 phases of hydrogen at pressures from 210 to 350 GPa. These phases were predicted to be stable at 0 K and pressures above 200 GPa. However, systematic studies of temperature impact on properties of these phases have not been performed so far. Filling this gap, we observed that on temperature increase diffusion sets in the Cmca-12 phase, being absent in C2c. We explored the mechanism of diffusion and computed melting curve of hydrogen at extreme pressures. The results suggest that the recent experiments claiming conductive hydrogen at the pressure around 260 GPa and ambient temperature might be explained by the diffusion. The diffusion might also be the reason for the difference in Raman spectra obtained in recent experiments.

Place, publisher, year, edition, pages
2013. Vol. 3, 2340- p.
Keyword [en]
Augmented-Wave Method, Dense Hydrogen, Charge-Transfer, Melting Curves, Gpa
National Category
Engineering and Technology
URN: urn:nbn:se:kth:diva-127497DOI: 10.1038/srep02340ISI: 000322565300003ScopusID: 2-s2.0-84881332739OAI: diva2:644804
Swedish Research Council

QC 20130902

Available from: 2013-09-02 Created: 2013-08-30 Last updated: 2013-09-02Bibliographically approved

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Belonoshko, Anatoly B.Ahuja, Rajeev
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