相关论文: Electronic correlations determine the phase stabil…
We compute lattice dynamical properties of iron at the bcc-fcc phase transition using dynamical mean-field theory implemented with the frozen-phonon method. Electronic correlations are found to have a strong effect on the lattice stability…
The phonon dispersions of the bcc and fcc phases of pure iron ({\alpha}-Fe, {\gamma}-Fe and {\delta}-Fe) at ambient pressure were investigated close to the respective phase transition temperatures. In the open bcc structure the transverse…
We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures…
We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the \textit{ab…
The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable…
We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
The electron-excitation induced bond strength variations in metals have been predicted from density-functional theory calculations and observed experimentally, while the microscopic mechanism has yet to be elucidated. Here, we present a…
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…
The effect of spin fluctuations on the $\alpha$ (bcc) - $\gamma$ (fcc) - $\delta$ (bcc) structural phase transitions in iron is investigated with a tight-binding (TB) model. The orthogonal $d$-valent TB model is combined with thermodynamic…
Explicit expressions for anharmonic contributions to the thermodynamic properties with allowance for higher-order phonon-phonon interactions for closed-packed crystals are given, and the calculations for some fcc metals near the melting…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
The recently developed self consistent {\it ab initio} lattice dynamical method (SCAILD) has been applied to the high temperature bcc phase of La and Th which are dynamically unstable at low temperatures. The bcc phase of these metals is…
The calculations are performed for a broad range of the properties of Ca and Sr in the fcc and bcc phases. A detailed information on the magnitude and character of temperature dependence of anharmonic effects in the lattice dynamics over…
Energetics of the fcc ($\gamma$) - bcc ($\alpha$) lattice transformation by the Bain tetragonal deformation is calculated for both magnetically ordered and paramagnetic (disordered local moment) states of iron. The first-principle…
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 employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
At high dissipation levels, vortex motion in a superconducting film has been observed to become unstable at a certain critical vortex velocity v*. At substrate temperatures substantially below Tc, the observed behavior can be accounted for…