相关论文: Thermal effects on lattice strain in hcp Fe under …
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 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…
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 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…
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…
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…
We investigate the lattice dynamics and thermodynamics of nonmagnetic bcc vanadium as a function of temperature and pressure, using the first principles linear response linear-muffin-tin-orbital method. The calculated phonon density of…
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…
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 Earth's core. The {\em ab initio}…
We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Re and Tc calculated within the quasi-harmonic approximation, including Gr\"uneisen parameters, temperature-dependent lattice parameters,…
We investigate the temperature and pressure dependences of the electrical resistivity for bcc and hcp Fe using the low-order variational approximation and theoretical transport spectral functions calculated from first principles linear…
Our first-principles calculations show that both the compressional and shear waves of hcp-Fe become elastically isotropic under the high temperatures of Earth inner core conditions, with the variation in sound velocities along different…
Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…
Platinum is widely used as a pressure calibration standard. However, the established thermal EOS has uncertainties, especially in the high $P$-$T$ range. We use density functional theory to calculate the thermal equation of state of…
We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110]…
Lattice structures have tailorable mechanical properties which allows them to exhibit superior mechanical properties (per unit weight) beyond what is achievable through natural materials. In this paper, quasi-static and dynamic behavior of…
Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and…
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 report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Os and Ru calculated within the quasi-harmonic approximation, including Gruneisen parameters, temperature-dependent lattice parameters, thermal…
We use the rotation-invariant Green's function method (RGM) and the high-temperature expansion (HTE) to study the thermodynamic properties of the Heisenberg antiferromagnet on the pyrochlore lattice. We discuss the excitation spectra as…