Related papers: Short-range order stabilizes a cubic Fe alloy in E…
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…
The kinetics of ordering and concurrent ordering and clustering is analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. A simplified energy eigenstructure, or…
In a first approximation, the Earth's interior has an isotropic structure with a spherical symmetry. Over the last decades the geophysical observations have revealed, at different spatial scales, the existence of several perturbations from…
The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly…
We study the classical version of the 120-degree model. This is an attractive nearest-neighbor system in three dimensions with XY (rotor) spins and interaction such that only a particular projection of the spins gets coupled in each…
A redistribution of Cr atoms related to a phase decomposition (PD) caused by an isothermal annealing at 415 C in a 15.15 at%Cr Fe-Cr alloy was studied in an ex-situ way by the conversion electrons M\"ossbauer spectroscopy. Analysis of the…
Oxygen and other light elements comprise up to 5 wt% of the Earth's outer-core, and may significantly influence its physical properties and the operation of the geodynamo. Here we report in situ x-ray diffraction measurements of Fe, Fe +…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
Fe-based metallic glasses are promising functional materials for advanced magnetism and sensor fields. Tailoring magnetic performance in amorphous materials requires a thorough knowledge of the correlation between structural disorder and…
Equiatomic TaNbHfZr and TaNbHfZrTi high-entropy alloys (HEAs) have been investigated for their phase stability, short-range clustering (SRC) type chemical ordering, other structural phenomena and and the effects on strengthening. Ab-initio…
Refractory high entropy alloys containing elements from the Ti, V and Cr columns of the periodic table form body centered cubic (BCC) structures. Elements from the Ti column are noteworthy because they take the BCC structure at high…
The lower mantle of Earth, characterized by pressures of 24-127 GPa and temperatures of 1900-2600 K, is still inaccessible to direct observations. In this work, we investigate by first principles the stability, phase diagram, elastic…
Chemical short-range order (CSRO), a form of nanoscale special atom arrangement, has been found to significantly alter material properties such as dislocation motion and defect dynamics in various alloys. Here, we use Fe-Ni-Cr alloys to…
The equilibrium short-range order (SRO) in Cu-Pd alloys is studied theoretically. The evolution of the Fermi surface-related splitting of the (110) diffuse intensity peak with changing temperature is examined. The results are compared with…
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 present new results on the structure of the solar core, obtained with new sets of frequencies of solar low-degree p modes obtained from the BiSON network. We find that different methods used in extracting the different sets of…
We study polymorph selection in a model of charged colloids, with a focus on the higher-order structure prior to and during nucleation. Specifically, we carry out molecular dynamics simulations of a repulsive Yukawa system with a slightly…
Within the atom-vacancy exchange mechanism in a nearest-neighbor interaction model we investigate the kinetics of surface-induced ordering processes close to the (001) surface of an fcc A_3B-alloy. After a sudden quench into the ordered…
In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, atomic layers of FeSe reverse the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To…
In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…