Physics of mantle and core minerals

There are no author-identified significant results in this report

On the stability of rhenium up to 1 TPa pressure against transition to the bcc structure

We have carried out electronic structure total energy calculations on rhenium in the hexagonal close packed (hcp) and body centred cubic (bcc) phases, by the full potential linear muffin-tin orbital method, in order to verify the stability of the ambient pressure hep phase against transition to the bcc structure at high pressures. As per our results, no hcp to bcc structural transition can occur up to 1 TPa pressures. Moreover, our Bain path calculations show that face centred cubic and body centred tetragonal structures are also not energetically preferred over hcp in this pressure range. The axial ratio (c/a) of Re changes by less than 0-33% in the pressure range studied

Direct observation of the influence of the As-Fe-As angle on the Tc of superconducting SmFeAsO1−x_{1-x}Fx_{x}

The electrical resistivity, crystalline structure and electronic properties calculated from the experimentally measured atomic positions of the compound SmFeAsO$_{0.81}$F$_{0.19}$ have been studied up to pressures ~20GPa. The correlation between the pressure dependence of the superconducting transition temperature (Tc) and crystallographic parameters on the same sample shows clearly that a regular FeAs$_{4}$ tetrahedron maximizes Tc, through optimization of carrier transfer to the FeAs planes as indicated by the evolution of the electronic band structures.Comment: 15pages, 4 figure

Stability of the hcp phase and temperature variation of the axial ratio of iron near Earth-core conditions

We theoretically document the stability of hcp iron for pressure–temperature conditions of the Earth’s inner core by separately computing the electronic and phonon contributions to the free energy. These pseudopotential-based quasi-harmonic calculations reveal that the hcp phase remains stable compared to bcc and that the c/a ratio of lattice parameters exhibits only a modest temperature dependence at inner-core conditions.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/58123/2/cm7_1_016208.pd

High-pressure investigations of CaTiO3 up to 60 GPa using X-ray diffraction and Raman spectroscopy

In this work, we investigate calcium titanate (CaTiO3 - CTO) using X-ray diffraction and Raman spectroscopy up to 60 and 55 GPa respectively. Both experiments show that the orthorhombic Pnma structure remains stable up to the highest pressures measured, in contradiction to ab-initio predictions. A fit of the compression data with a second-order Birch-Murnaghan equation of state yields a bulk modulus K0 of 181.0(6) GPa. The orthorhombic distortion is found to increase slightly with pressure, in agreement with previous experiments at lower pressures and the general rules for the evolution of perovskites under pressure. High-pressure polarized Raman spectra also enable us to clarify the Raman mode assignment of CTO and identify the modes corresponding to rigid rotation of the octahedra, A-cation shifts and Ti-O bond stretching. The Raman signature is then discussed in terms of compression mechanisms.Comment: 11 pages, 6 figures, 4 table

Imaging stress and magnetism at high pressures using a nanoscale quantum sensor.

Pressure alters the physical, chemical, and electronic properties of matter. The diamond anvil cell enables tabletop experiments to investigate a diverse landscape of high-pressure phenomena. Here, we introduce and use a nanoscale sensing platform that integrates nitrogen-vacancy (NV) color centers directly into the culet of diamond anvils. We demonstrate the versatility of this platform by performing diffraction-limited imaging of both stress fields and magnetism as a function of pressure and temperature. We quantify all normal and shear stress components and demonstrate vector magnetic field imaging, enabling measurement of the pressure-driven [Formula: see text] phase transition in iron and the complex pressure-temperature phase diagram of gadolinium. A complementary NV-sensing modality using noise spectroscopy enables the characterization of phase transitions even in the absence of static magnetic signatures