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The crystal structure of iron in the Earth's inner core remains debated. Most recent experiments suggest a hexagonal-close-packed (hcp) phase. In simulations, it has been generally agreed that the hcp-Fe is stable at inner core pressures…
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 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…
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…
Metastable phases can lead to multistep nucleation processes, influencing the liquid-to-solid transition in various systems. In this study, we investigate the homogeneous nucleation of iron's crystalline phases under Earth's inner core…
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]…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
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…
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…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
Inner core translation, with solidification on one hemisphere and melting on the other, provides a promising basis for understanding the hemispherical dichotomy of the inner core, as well as the anomalous stable layer observed at the base…
Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…
Thermal quenching has been used to find metastable materials such as hard steels and metallic glasses. More recently, quenching-based phase control has been applied to correlated electron systems that exhibit metal--insulator, magnetic or…
The paper presents results of a comprehensive study from first principles into the properties of Ni, Pd, Rh, and Ir crystals under pressure. We calculated elastic constants, phonon spectra, isotherms, Hugoniots, sound velocities, relative…
It has long been assumed the Earth's solid inner core started to grow when molten iron cooled to its melting point. However, the nucleation mechanism, which is a necessary step of crystallization, has not been well understood. Recent…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
The observed "simple cubic" (sc) phase of elemental Ca at room temperature in the 32-109 GPa range is, from linear response calculations, dynamically unstable. By comparing first principle calculations of the enthalpy for five sc-related…
The improvements of the knowledge of the seismic structure of the inner core and the complexities thereby revealed ask for a dynamical origin. Sub-solidus convection was one of the early suggestions to explain the seismic anisotropy, but it…
Earth's inner core exhibits an unusually high Poisson's ratio and noticeable elastic anisotropy. The mechanisms responsible for these features are critical for understanding the evolution of the Earth but remain unclear. This study…
The Earth acts as a gigantic heat engine driven by decay of radiogenic isotopes and slow cooling, which gives rise to plate tectonics, volcanoes, and mountain building. Another key product is the geomagnetic field, generated in the liquid…