61 research outputs found
Effect of Al on the sharpness of the MgSiO_3 perovskite to post-perovskite phase transition
By means of static ab-initio computations we investigate the influence of Al on the recently discovered perovskite to post-perovskite phase transition in MgSiO_3. We examine three substitution mechanisms for Al in the two structures: MgSi ā AlAl; SiSiO ā AlAlā”; and Si ā AlH. The substitutions introducing oxygen vacancies (highly unfavorable, energetically) and water (favorable) both lower the 0 Kelvin transition pressure, whereas charge coupled substitution increases it relative to 105 GPa for pure MgSiO_3. From the transition pressures for 0, 6.25, and 100 mol% charge coupled Al_2O_3 incorporation and simple solution theories, we estimate the phase diagram of Al-bearing MgSiO_3 at low Al concentrations. Assuming the Clapeyron slope is independent of Al concentration, we find the perovskite-to-post-perovskite transition region to span 127ā140 GPa, at 6.25 mol% Al_2O_3. When the upper pressure limit is bounded by the core-mantle boundary, the phase coexistence region has width 150 km
First-principles phase diagram calculations for the HfCāTiC, ZrCāTiC, and HfCāZrC solid solutions
We report first-principles phase diagram calculations for the binary systems HfCāTiC, TiCāZrC, and HfCāZrC. Formation energies for superstructures of various bulk compositions were computed with a plane-wave pseudopotential method. They in turn were used as a basis for fitting cluster expansion Hamiltonians, both with and without approximations for excess vibrational free energies. Significant miscibility gaps are predicted for the systems TiCāZrC and HfCāTiC, with consolute temperatures in excess of 2000 K. The HfCāZrC system is predicted to be completely miscibile down to 185 K. Reductions in consolute temperature due to excess vibrational free energy are estimated to be ~7%, ~20%, and ~0%, for HfCāTiC, TiCāZrC, and HfCāZrC, respectively. Predicted miscibility gaps are symmetric for HfCāZrC, almost symmetric for HfCāTiC and asymmetric for TiCāZrC
First-principles thermal equation of state and thermoelasticity of hcp Fe at high pressures
We investigate the equation of state and elastic properties of hcp iron at
high pressures and high temperatures using first principles linear response
linear-muffin-tin-orbital method in the generalized-gradient approximation. We
calculate the Helmholtz free energy as a function of volume, temperature, and
volume-conserving strains, including the electronic excitation contributions
from band structures and lattice vibrational contributions from quasi-harmonic
lattice dynamics. We perform detailed investigations on the behavior of elastic
moduli and equation of state properties as functions of temperature and
pressure, including the pressure-volume equation of state, bulk modulus, the
thermal expansion coefficient, the Gruneisen ratio, and the shock Hugoniot.
Detailed comparison has been made with available experimental measurements and
theoretical predictions.Comment: 33 pages, 12 figure
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
Superconductivity of epsilon-Fe: complete resistive transition
Last year, iron was reported to become superconducting at temperatures below
2K and pressures between 15 and 30 GPa. The evidence presented was a weak
resistivity drop, suppressed by a magnetic field above 0.2 T, and a small
Meissner signal. However, a compelling demonstration, such as the occurrence of
zero resistance, was lacking. Here we report the measurement of a complete
resistive transition at 22.2 GPa with an onset slightly above 2 K in two very
pure samples of iron, of different origins. The superconductivity appears
unusually sensitive to disorder, developing only when the electronic mean free
path is above a threshold value, while the normal state resistivity is
characteristic of a nearly ferromagnetic metal.Comment: 4 pages, 4 figures. To be published in Physics Letters
Femtosecond nonlinear ultrasonics in gold probed with ultrashort surface plasmons
Fundamental interactions induced by lattice vibrations on ultrafast time
scales become increasingly important for modern nanoscience and technology.
Experimental access to the physical properties of acoustic phonons in the THz
frequency range and over the entire Brillouin zone is crucial for understanding
electric and thermal transport in solids and their compounds. Here, we report
on the generation and nonlinear propagation of giant (1 percent) acoustic
strain pulses in hybrid gold/cobalt bilayer structures probed with ultrafast
surface plasmon interferometry. This new technique allows for unambiguous
characterization of arbitrary ultrafast acoustic transients. The giant acoustic
pulses experience substantial nonlinear reshaping already after a propagation
distance of 100 nm in a crystalline gold layer. Excellent agreement with the
Korteveg-de Vries model points to future quantitative nonlinear femtosecond
THz-ultrasonics at the nano-scale in metals at room temperature
Elasticity of iron at the temperature of the Earth's inner core
Seismological body-wave(1) and free-oscillation(2) studies of the Earth's solid inner core have revealed that compressional waves traverse the inner core faster along near-polar paths than in the equatorial plane. Studies have also documented local deviations from this first-order pattern of anisotropy on length scales ranging from 1 to 1,000 km (refs 3, 4). These observations, together with reports of the differential rotation(5) of the inner core, have generated considerable interest in the physical state and dynamics of the inner core, and in the structure and elasticity of its main constituent, iron, at appropriate conditions of pressure and temperature. Here we report first-principles calculations of the structure and elasticity of dense hexagonal close-packed (h.c.p.) iron at high temperatures. We find that the axial ratio c/a of h.c.p. iron increases substantially with increasing temperature, reaching a value of nearly 1.7 at a temperature of 5,700 K, where aggregate bulk and shear moduli match those of the inner core. As a consequence of the increasing c/a ratio, we have found that the single-crystal longitudinal anisotropy of h.c.p. iron at high temperature has the opposite sense from that at low temperature(6,7). By combining our results with a simple model of polycrystalline texture in the inner core, in which basal planes are partially aligned with the rotation axis, we can account for seismological observations of inner-core anisotropy.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/62959/1/413057a0.pd
High Pressure Thermoelasticity of Body-centered Cubic Tantalum
We have investigated the thermoelasticity of body-centered cubic (bcc)
tantalum from first principles by using the linearized augmented plane wave
(LAPW) and mixed--basis pseudopotential methods for pressures up to 400 GPa and
temperatures up to 10000 K. Electronic excitation contributions to the free
energy were included from the band structures, and phonon contributions were
included using the particle-in-a-cell (PIC) model. The computed elastic
constants agree well with available ultrasonic and diamond anvil cell data at
low pressures, and shock data at high pressures. The shear modulus and
the anisotropy change behavior with increasing pressure around 150 GPa because
of an electronic topological transition. We find that the main contribution of
temperature to the elastic constants is from the thermal expansivity. The PIC
model in conjunction with fast self-consistent techniques is shown to be a
tractable approach to studying thermoelasticity.Comment: To be appear in Physical Review
Pressure-dependence of electron-phonon coupling and the superconducting phase in hcp Fe - a linear response study
A recent experiment by Shimizu et al. has provided evidence of a
superconducting phase in hcp Fe under pressure. To study the
pressure-dependence of this superconducting phase we have calculated the phonon
frequencies and the electron-phonon coupling in hcp Fe as a function of the
lattice parameter, using the linear response (LR) scheme and the full potential
linear muffin-tin orbital (FP-LMTO) method. Calculated phonon spectra and the
Eliashberg functions indicate that conventional s-wave
electron-phonon coupling can definitely account for the appearance of the
superconducting phase in hcp Fe. However, the observed change in the transition
temperature with increasing pressure is far too rapid compared with the
calculated results. For comparison with the linear response results, we have
computed the electron-phonon coupling also by using the rigid muffin-tin (RMT)
approximation. From both the LR and the RMT results it appears that
electron-phonon interaction alone cannot explain the small range of volume over
which superconductivity is observed. It is shown that
ferromagnetic/antiferromagnetic spin fluctuations as well as scattering from
magnetic impurities (spin-ordered clusters) can account for the observed values
of the transition temperatures but cannot substantially improve the agreeemnt
between the calculated and observed presure/volume range of the superconducting
phase. A simplified treatment of p-wave pairing leads to extremely small ( K) transition temperatures. Thus our calculations seem to rule out
both - and - wave superconductivity in hcp Fe.Comment: 12 pages, submitted to PR
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