Robust Diffusive Proton Motions in Phase IV of Solid Hydrogen

Systematic first-principles molecular dynamics (MD) simulations with long simulation times (7–13 ps) for phase IV of solid hydrogen using different supercell sizes of 96, 288, 576, and 768 atoms established that the diffusive proton motions process in the graphene-like layer is an intrinsic property and independent of the simulation cell sizes. The present study highlights an often overlook issue in first-principles calculations that long time MD is essential to achieve ergodicity, which is mandatory for a proper description of dynamics of a system. It is inappropriate to make arguments on the analysis of MD results, which are far from ergodic. Furthermore, we have simulated the vibrational density of states of phase IV based on our proton diffuse model at a pressure range of 225–300 GPa, which is qualitatively in agreement with experimental data.

• Publication year

  2013

• Venue

  Journal of Physical Chemistry C

• Publication date

  2013-11-27

• Fields of study

  Materials Science, Physics, Chemistry

• Identifiers
  DOI 10.1021/JP503409ParXiv 1311.7086
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

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