17 research outputs found
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.
Absence of lattice strain anomalies at the electronic topological transition in zinc at high pressure
High pressure structural distortions of the hexagonal close packed (hcp)
element zinc have been a subject of controversy. Earlier experimental results
and theory showed a large anomaly in lattice strain with compression in zinc at
about 10 GPa which was explained theoretically by a change in Fermi surface
topology. Later hydrostatic experiments showed no such anomaly, resulting in a
discrepancy between theory and experiment. We have computed the compression and
lattice strain of hcp zinc over a wide range of compressions using the
linearized augmented plane wave (LAPW) method paying special attention to
k-point convergence. We find that the behavior of the lattice strain is
strongly dependent on k-point sampling, and with large k-point sets the
previously computed anomaly in lattice parameters under compression disappears,
in agreement with recent experiments.Comment: 9 pages, 6 figures, Phys. Rev. B (in press
High-pressure behavior of osmium : an analog for iron in Earth's core
High-resolution x-ray diffraction with diamond-anvil cells, using argon as a quasi-hydrostatic pressure medium, documents the crystal structure and equation of state of osmium to over 60 GPa at room temperature. We find the zero-pressure bulk modulus in fair agreement with other experiments as well as with relativistic electronic band-structure calculations: Osmium is the densest but not the most incompressible element at ambient conditions. We also find no evidence for anomalies in the ratio of unit-cell parameters, c/a, or in the compressibility of osmium as a function of pressure. This is in agreement with other experiments and quantum mechanical calculations but disagrees with recent claims that the electronic structure and equation of state of osmium exhibit anomalies at pressures of ∼15-25 GPa; the discrepancies are may be due to the effects of texturing.5 page(s
Yield strength of Ni–Al–Cr superalloy under pressure
Ni based superalloy Ni-Al-Cr with γ and γ′ phase was studied under high pressure up to 30 GPa using diamond anvil cell technique. In-situ X-ray diffraction data was collected on these alloys under hydrostatic and non-hydrostatic conditions. Cubic phase remains stable up to the highest pressure of about 30 GPa. Bulk modulus and its pressure derivative obtained from the volume compression of pressure data are K = 166.6 ± 5.8 GPa with K′ set to 4 under hydrostatic conditions and K = 211.3 ± 4.7 GPa with K′ set to 4 for non-hydrostatic conditions. Using lattice strain theory, maximum shear stress 't' was determined from the difference between the axial and radial stress components in the sample. The magnitude of shear stress suggests that the lower limit of compressive strength increases with pressure and shows maximum yield strength of 1.8 ± 0.3 GPa at 20 GPa. Further, we have also determined yield strength using pressure gradient method. In both the methods, yield strength increases linearly with applied pressure. The results are found to be in good agreement with each other and the literature values at ambient conditions