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Register a new userSound velocities of hexagonal close-packed H2 and He under pressure
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Added by
Alexei Grechnev Dr.
Publication date
2013
fields
Physics
and research's language is
English
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Bulk, shear, and compressional aggregate sound velocities of hydrogen and helium in the close- packed hexagonal structure are calculated over a wide pressure range using two complementary approaches: semi-empirical lattice dynamics based on the many-body intermolecular potentials and density-functional theory in the generalized gradient approximation. The sound velocities are used to calculate pressure dependence of the Debye temperature. The comparison between experiment and first-principle and semi-empirical calculations provide constraints on the density dependence of intermolecular interactions in the zero-temperature limit.
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The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {em ab initio} methods over a wide range of pressures and temperatures relevant to the Earths core. The {em ab initio} calculations are based on density-functional theory in the generalised-gradient approximation, and are performed using the projector augmented wave (PAW) approach. Thermal excitation of electrons is fully included. The Helmholtz free energy consists of three parts, associated with the rigid perfect lattice, harmonic lattice vibrations, and anharmonic contributions, and the technical problems of calculating these parts to high precision are investigated. The harmonic part is obtained by computing the phonon frequencies over the entire Brillouin zone, and by summation of the free-energy contributions associated with the phonon modes. The anharmonic part is computed by the technique of thermodynamic integration using carefully designed reference systems. Detailed results are presented for the pressure, specific heat, bulk modulus, expansion coefficient and Gr{u}neisen parameter, and comparisons are made with values obtained from diamond-anvil-cell and shock experiments.
High-entropy alloys, near-equiatomic solid solutions of five or more elements, represent a new strategy for the design of materials with properties superior to those of conventional alloys. However, their phase space remains constrained, with transition metal high-entropy alloys exhibiting only face- or body-centered cubic structures. Here, we report the high-pressure synthesis of a hexagonal close-packed phase of the prototypical high-entropy alloy CrMnFeCoNi. This martensitic transformation begins at 14 GPa and is attributed to suppression of the local magnetic moments, destabilizing the initial fcc structure. Similar to fcc-to-hcp transformations in Al and the noble gases, the transformation is sluggish, occurring over a range of >40 GPa. However, the behaviour of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures. This demonstrates a means of tuning the structures and properties of high-entropy alloys in a manner not achievable by conventional processing techniques.
Bulk superfluid helium supports two sound modes: first sound is an ordinary pressure wave, while second sound is a temperature wave, unique to inviscid superfluid systems. These sound modes do not usually exist independently, but rather variations in pressure are accompanied by variations in temperature, and vice versa. We studied the coupling between first and second sound in dilute $^3$He - superfluid $^4$He mixtures, between 1.6 K and 2.2 K, at $^3$He concentrations ranging from 0 to 11 %, under saturated vapor pressure, using a quartz tuning fork oscillator. Second sound coupled to first sound can create anomalies in the resonance response of the fork, which disappear only at very specific temperatures and concentrations, where two terms governing the coupling cancel each other, and second sound and first sound become decoupled.
Nanocrystalline Ni can adopt a hexagonal close-packed (hcp) structure,which does not appear in a bulk form under any conditions.Structural studies found its $>$ 20% expansion of volume per atom compared with face-centered cubic (fcc) Ni.Hard x-ray photoemission spectroscopy of the hcp phase revealed a $>$ 0.14 valence electron transfer from 3$d$ to 4$s$ and 4$p$ orbitals and a 0.25 eV reduction in band energy per electron compared with the fcc phase.Its nonmagnetic nature was attributed to a low density of states at the Fermi level.Thermodynamic stability of the hcp phase can be explained by the band energy gain and the electrostatic potential energy loss as related to the large lattice expansion.
The superfluid $^3$He B phase, one of the oldest unconventional fermionic condensates experimentally realized, is recently predicted to support Majorana fermion surface states. Majorana fermion, which is characterized by the equivalence of particle and antiparticle, has a linear dispersion relation referred to as the Majorana cone. We measured the transverse acoustic impedance $Z$ of the superfluid$^3$He B phase changing its boundary condition and found a growth of peak in $Z$ on a higher specularity wall. Our theoretical analysis indicates that the variation of $Z$ is induced by the formation of the cone-like dispersion relation and thus confirms the important feature of the Majorana fermion in the specular limit.
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