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

Thermal effects on lattice strain in hcp Fe under pressure

We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and the particle-in-cell (PIC) model for the vibrational partition function using a tight-binding total-energy method. The tight-binding model shows excellent agreement with the all-electron LMTO method. When hcp structure is stable, the calculated geometric mean frequency and Helmholtz free energy of hcp Fe from PIC and linear response lattice dynamics agree very well, as does the axial ratio as a function of temperature and pressure. On-site anharmonicity proves to be small up to the melting temperature, and PIC gives a good estimate of its sign and magnitude. At low pressures, hcp Fe becomes dynamically unstable at large c/a ratios, and the PIC model might fail where the structure approaches lattice instability. The PIC approximation describes well the vibrational behavior away from the instability, and thus is a reasonable approach to compute high temperature properties of materials. Our results show significant differences from earlier PIC studies, which gave much larger axial ratio increases with increasing temperature, or reported large differences between PIC and lattice dynamics results.Comment: 9 figure

Secondary Irregularities in the Equatorial Electrojet

Instrumentation techniques and autocorrelation analysis procedures for secondary equatorial electrojet irregularitie

Study of transition temperatures in superconductors Final report, 11 Mar. 1968 - 10 Mar. 1970

Thermodynamic and electrical properties of niobium stannide and other superconductor

Large Magnetic Fields and Motions of OH Masers in W75 N

We report on a second epoch of VLBA observations of the 1665 and 1667 MHz OH masers in the massive star-forming region W75 N. We find evidence to confirm the existence of very strong (~40 mG) magnetic fields near source VLA 2. The masers near VLA 2 are dynamically distinct and include a very bright spot apparently moving at 50 km/s relative to those around VLA 1. This fast-moving spot may be an example of a rare class of OH masers seen in outflows in star-forming regions. Due to the variability of these masers and the rapidity of their motions, tracking these motions will require multiple observations over a significantly shorter time baseline than obtained here. Proper motions of the masers near VLA 1 are more suggestive of streaming along magnetized shocks rather than Keplerian rotation in a disk. The motions of the easternmost cluster of masers in W75 N (B) may be tracing slow expansion around an unseen exciting source.Comment: 7 pages including 4 figures (2 color) & 3 tables, to appear in Ap

First-principles thermoelasticity of bcc iron under pressure

We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the first-principles linear response linear-muffin-tin-orbital method and the generalized-gradient approximation. We include the electronic excitation contributions to the free energy from the band structures, and phonon contributions from quasi-harmonic lattice dynamics. We make detailed comparisons between our calculated elastic moduli and their temperature and pressure dependences with available experimental and theoretical data.Comment: 5 figures, 2 table