Theory of high-pressure phases of hydrogen

T. W. Barbee, III; Marvin L. Cohen; José Luís Martins

doi:10.1103/PhysRevLett.62.1150

Theory of high-pressure phases of hydrogen

T. W. Barbee, III, Marvin L. Cohen, and José Luís Martins

Phys. Rev. Lett. 62, 1150 – Published 6 March 1989

Abstract

The electronic structure and enthalpy are calculated as a function of pressure for several phases of molecular and metallic hydrogen. For the molecular solid we offer an alternative interpretation of the recently observed transition at 1.5 Mbar. For the intermediate-pressure range from 3.8±0.5 to 8.6±1 Mbar, the most stable structures have low coordination numbers and are anisotropic. Among them a metallic filamentary primitive hexagonal phase is particularly stable. For higher pressures, the bcc structure is the most stable.

Received 18 January 1989

DOI:https://doi.org/10.1103/PhysRevLett.62.1150

Authors & Affiliations

T. W. Barbee, III and Marvin L. Cohen

Department of Physics, University of California, Berkeley, California 94720
Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720

José Luís Martins

Department of Physics, University of California, Berkeley, California 94720
Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455