Related papers: Short-range order stabilizes a cubic Fe alloy in E…
Earth's magnetic field is generated by the liquid outer core and sensitively depends on the thermal conductivity of the core. The dominant component of the Earth's core is Fe and Ni. However, current estimates on FeNi mixtures have not been…
Hydrogen embrittlement (HE) in austenitic stainless steels is advanced by hydrogen enhanced localized plasticity (HELP), typically accompanied by a transition from homogeneous to localized slip. Short-range order (SRO) in face-centered…
It has been suggested about 20 years ago that the liquid close to the inner core boundary (ICB) is supercooled and that a sizable mushy layer has developed during the growth of the inner core. The morphological instability of the…
The structure of evaporated amorphous Ge$_x$Sb$_x$Te$_{100-2x}$ ($x =$ 6, 9, 13) alloys was investigated by neutron diffraction, X-ray diffraction and extended X-ray absorption spectroscopy (EXAFS) at the Ge, Sb and Te K-edges. Large scale…
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…
Earth core is composed of iron (Fe) alloyed with light elements, e.g., silicon (Si). Its thermal conductivity critically affects Earth thermal structure, evolution, and dynamics, as it controls the magnitude of thermal and compositional…
Short-range ordering (SRO) in multi-principal element alloys influences material properties such as strength and corrosion. While some degree of SRO is expected at equilibrium, predicting the kinetics of its formation is challenging. We…
We examine the ordering behavior of the ferromagnetic Ising lattice model defined on a surface with a constant negative curvature. Small-sized ferromagnetic domains are observed to exist at temperatures far greater than the critical…
Low energy states of self-gravitating systems with finite angular momentum are considered. A constraint is introduced to confine cores and other condensed objects within the system boundaries by gravity alone. This excludes previously…
We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…
We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of \textit{ab initio} electronic structure theory -- namely a concentration wave analysis -- and atomistic…
An idealized high entropy oxide is characterized by perfect chemical disorder and perfect positional order. In this work, we investigate the extent to which short-range order (SRO) and local structural distortions impede that idealized…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
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…
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…
The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first…
Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, posing significant challenges in processing and major concerns for damage tolerance. The brittleness is largely dictated by the screw dislocation core; the…
Thermodynamics of spin dimer system BaCuSi_2O_6 is studied using a quantum Monte Carlo calculation (QMC) and a bond-operator mean field theory. We propose that a new type of boson, which, rather than being hard-core, allows up to two…
Here it is shown how to find the interior structure of a variety of rock-and-iron planetary bodies by using the rock density and some aspects of the core density as known for the Earth and using a convection principle for the iron-rich…
In addition to its global North-South anisotropy(1), there are two other enigmatic seismological observations related to the Earth's inner core: asymmetry between its eastern and western hemispheres(2-6) and the presence of a layer of…