Related papers: Thermodynamics of hexagonal-close-packed iron unde…
{\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and…
We present ab initio calculations of the high-temperature axial c/a ratio of hexagonal-close-packed (hcp) iron at Earth's core pressures, in order to help interpret the observed seismic anisotropy of the inner core. The calculations are…
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 thermodynamic properties of hcp-iron ({\epsilon}-Fe) are essential for investigating planetary cores' internal structure and dynamic properties. Despite their importance to planetary sciences, experimental investigations of…
We investigate the equation of state and elastic properties of nonmagnetic hcp iron at high pressures and high temperatures using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient…
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…
Iron represents the principal constituent of the Earth's core, but its high-pressure melting diagram remains ambiguous. Here we present a simple analytical approach to predict the melting properties of iron under deep-Earth conditions. In…
The thermodynamic free energy F is calculated for a gas whose particles are the quantum excitations of a piecewise uniform bosonic string. The string consists of two parts of length L_I and L_II, endowed with different tensions and mass…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
The quasi-harmonic approximation (QHA) is a powerful method that uses the volume dependence of non-interacting phonons to compute the free energy of materials at high pressures (P) and temperatures (T). However, anharmonicity, electronic…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
We assess the quantitative accuracy of the particle-in-cell (PIC) approximation used in recent ab initio predictions of the thermodynamic properties of hexagonal-close-packed iron at the conditions of the Earth's inner core. The assessment…
Earth's inner core consists of mainly iron with a bit of light elements. Understanding of its structure and related physical properties has been elusive for both experiment and theory due to its required extremely high pressure and…
Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmonic effects is, however, delicate as it relies on…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…
Phonon frequency moments and thermodynamic functions (electrostatic and vibrational parts of the free energy, internal energy, and heat capacity) are calculated for bcc and fcc Coulomb crystals in the harmonic approximation with a…
We present a new technique which allows the fully {\em ab initio} calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations. The technique uses the…
We calculate the thermomechanical properties of $\alpha$-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasi-harmonic…
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…