NDLI: Zero-Point Energy of the Proton Motions and Its Effect on the Pressure of Molecular Dissociation in Dense Hydrogen

Content Provider	Springer Nature Link
Author	Takezawa, T. Nagao, K. Nagara, H.
Copyright Year	2001
Abstract	Zero-point motion energy of the protons is evaluated in the quasi-harmonic approximation for both atomic and molecular phases of highly compressed hydrogen. The results are in good agreement with Kagan et al.'s. In the calculation, the phonon frequencies all over the Brillouin zone are obtained using force constants calculated by the first-principles band theoretical treatments. In the atomic phase, the Cs-IV structure, which is one of the low energy structures in the tetragonal diamond family, is found to be stable with real frequencies all over the Brillouin zone, while the β-Sn structure is unstable with imaginary frequencies near zone-boundaries. In the molecular phase, taking the Cmca structure which is one of the candidate structures above ∼200 GPa, we have studied phonons and the stability of the lattice. We have evaluated the effect of the zero-point energy on the pressure of the molecular dissociation, assuming that it occurs between the Cs-IV and the Cmca structures. With inclusion of the zero-point energy the dissociation pressure is reduced by 90–120 GPa from that estimated by the static energy. The equation of state is in good agreement with the extrapolated one of Loubeyre et al.'s.
Starting Page	315
Ending Page	329
Page Count	15
File Format	PDF
ISSN	00222291
Journal	Journal of Low Temperature Physics
Volume Number	123
Issue Number	5-6
e-ISSN	15737357
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2001-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Characterization and Evaluation Materials Condensed Matter Magnetism, Magnetic Materials
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics Condensed Matter Physics Materials Science

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