Related papers: Ab initio melting temperatures of bcc and hcp iron…
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…
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…
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…
Constraining the melting temperature of iron under Earth's inner core conditions is crucial for understanding core dynamics and planetary evolution. Here, we develop a deep potential (DP) model for iron that explicitly incorporates…
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 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 Earth's core consists of a solid ball with a radius of 1221 Km, surrounded by a liquid shell which extends up to 3480 Km from the centre of the planet, roughly half way towards the surface (the mean radius of the Earth is 6373 km). The…
{\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…
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…
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…
The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach…
Several important geophysical features such as heat flux at the Core-Mantle Boundary or geodynamo production are intimately related with the temperature profile in the Earth's core. However, measuring the melting curve of iron at conditions…
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 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…
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…
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]…
The electronic thermal conductivity of iron at Earth's core conditions is an extremely important physical property in geophysics field. However, the exact value of electronic thermal conductivity of iron under extreme pressure and…
Hydrogen is considered a major light element in Earth's core, yet the thermodynamics of its superionic phase and its distribution in the inner core remain unclear. Here, we compute ab initio Gibbs free energies for liquid and superionic hcp…
We combine nanosecond laser shock compression with \emph{in-situ} picosecond X-ray diffraction to provide structural data on iron up to 275 GPa. We constrain the extent of hcp-liquid coexistence, the onset of total melt, and the structure…
We assess the capability of recently developed foundational atomistic models (FAMs) to simulate iron alloys under the extreme pressures and temperatures of Earth's core. Static equations of state of hexagonal close-packed (hcp) and…