Electronic, quasiharmonic, and anharmonic entropies of transition metals

Journal Article · Tue Sep 01 04:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.46.5221· OSTI ID:7088799

Eriksson, O; Wills, J M; Wallace, D ^[1]

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1. Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

For transition metals at temperatures to melting, the electronic entropy is calculated from linear muffin-tin orbital electronic densities of states (using both the atomic-sphere approximation as well as a full potential), the quasiharmonic entropy is calculated from neutron-scattering data, and the anharmonic entropy is then extracted from the measured entropy. The electronic entropy is large, and is strongly nonlinear in temperature, as a result of both the volume dependence and energy dependence of the electronic density of states. The anharmonic entropy is small and apparently negative for V, Nb, Ta, Pd, and Pt, but is large and positive for Cr, Mo, and W. For Ni, the anharmonic plus magnetic entropy is determined accurately, and the magnetic entropy is estimated. For Ti and Zr, the total lattice-dynamic entropy is accurately given by the quasiharmonic formula with temperature-dependent renormalized phonon frequencies, in both hcp and bcc phases.

• OSTI ID: 7088799
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 46:9; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
COHERENT SCATTERING
DIFFRACTION
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY-LEVEL DENSITY
ENTROPY
MELTING POINTS
METALS
MUFFIN-TIN POTENTIAL
NEUTRON DIFFRACTION
PHONONS
PHYSICAL PROPERTIES
POTENTIALS
QUASI PARTICLES
SCATTERING
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
TRANSITION TEMPERATURE