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Author Etters, R. D. ♦ Kobashi, K. ♦ Belak, J.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATERIALS SCIENCE ♦ OXYGEN ♦ ABSOLUTE ZERO TEMPERATURE ♦ PHYSICAL PROPERTIES ♦ VERY HIGH PRESSURE ♦ BINDING ENERGY ♦ COMPARATIVE EVALUATIONS ♦ COMPRESSIBILITY ♦ CRYSTAL-PHASE TRANSFORMATIONS ♦ DISPERSION RELATIONS ♦ FREQUENCY ANALYSIS ♦ LATTICE PARAMETERS ♦ OSCILLATION MODES ♦ RAMAN SPECTRA ♦ ELEMENTS ♦ ENERGY ♦ MECHANICAL PROPERTIES ♦ NONMETALS ♦ PHASE TRANSFORMATIONS ♦ SPECTRA ♦ Other Materials- Structure & Phase Studies
Abstract The zero-temperature properties of solid O/sub 2/ are calculated at pressures 0< or =P< or =70 kbar by minimizing the Gibbs free energy at each pressure and then using the equilibrium lattice parameters in a harmonic-lattice-dynamics calculation of the dynamical properties. The minimization is based upon a continuously deformable monoclinic unit cell where the internal energy is composed of the static lattice energy and the properly weighted Einstein zero-point energies of the phonon, libron, and vibron modes. The lattice parameters, binding energy, compressibility, pressure-volume relation, libron, phonon, and vibron frequencies, phonon velocities, and dispersion curves are determined at each pressure. The lattice parameters and the phonon, libron, and vibron frequencies show clear evidence of a monoclinic to orthorhombic Fmmm structural phase transition at 24 +- 1 kbar. A change in slope of these quantities is also observed at Papprox. =7 kbar. A detailed comparison of these results with recent Raman scattering measurements is given.
Educational Use Research
Learning Resource Type Article
Publisher Date 1985-09-15
Publisher Department Department of Physics, Colorado State University, Fort Collins, Colorado 80523
Publisher Place United States
Journal Phys. Rev. B: Condens. Matter
Volume Number 32
Issue Number 6
Organization Department of Physics, Colorado State University, Fort Collins, Colorado 80523


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