Atomic Diffusion in Solid Molecular Hydrogen
2013 (English)In: Scientific Reports, ISSN 2045-2322, Vol. 3, 2340- p.Article in journal (Refereed) Published
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.
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-204936DOI: 10.1038/srep02340ISI: 000322565300003OAI: oai:DiVA.org:uu-204936DiVA: diva2:640253