7 research outputs found
High-pressure Debye-Waller and Grueneisen parameters of Au and Cu
The lattice vibrations are determined in the quasi-harmonic approximation for
elemental Au and Cu to twice their normal density by first-principles
electronic band-structure calculations. It is found for these materials that
the important moments of the phonon density of states can be obtained to high
accuracy from short-ranged force constant models. We discuss the implications
for the Grueneisen parameters on the basis of calculated phonon moments and
their approximations by using bulk moduli and Debye-Waller factors.Comment: 4 pages, 2 figures to appear in the proceedings of the 13th APS
Topical Conference on Shock Compression of Condensed Matter (scheduled for
April 2004
Lattice Dynamics and the High Pressure Equation of State of Au
Elastic constants and zone-boundary phonon frequencies of gold are calculated
by total energy electronic structure methods to twofold compression. A
generalized force constant model is used to interpolate throughout the
Brillouin zone and evaluate moments of the phonon distribution. The moments are
used to calculate the volume dependence of the Gruneisen parameter in the fcc
solid. Using these results with ultrasonic and shock data, we formulate the
complete free energy for solid Au. This free energy is given as a set of closed
form expressions, which are valid to compressions of at least V/V_0 = 0.65 and
temperatures up to melting. Beyond this density, the Hugoniot enters the
solid-liquid mixed phase region. Effects of shock melting on the Hugoniot are
discussed within an approximate model. We compare with proposed standards for
the equation of state to pressures of ~200 GPa. Our result for the room
temperature isotherm is in very good agreement with an earlier standard of
Heinz and Jeanloz.Comment: 13 pages, 8 figures. Accepted by Phys. Rev.