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 → AlAl; SiSiO → AlAl□; and Si → 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 127–140 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 HfC–TiC, ZrC–TiC, and HfC–ZrC solid solutions

We report first-principles phase diagram calculations for the binary systems HfC–TiC, TiC–ZrC, and HfC–ZrC. 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 TiC–ZrC and HfC–TiC, with consolute temperatures in excess of 2000 K. The HfC–ZrC 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 HfC–TiC, TiC–ZrC, and HfC–ZrC, respectively. Predicted miscibility gaps are symmetric for HfC–ZrC, almost symmetric for HfC–TiC and asymmetric for TiC–ZrC

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 $c_{44}$ 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 $\alpha^2 F$ 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 ($\leq 10^{-2}$ K) transition temperatures. Thus our calculations seem to rule out both $s$- and $p$- wave superconductivity in hcp Fe.Comment: 12 pages, submitted to PR