Related papers: Hydrogen solubility in zirconium intermetallic sec…
Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…
While the high-entropy wind (HEW) of Type II supernovae remains one of the more promising sites for the rapid neutron-capture (r-) process, hydrodynamic simulations have yet to reproduce the astrophysical conditions under which the latter…
The prediction of new high entropy oxides (HEOs) remains a profound challenge due to their inherent chemical complexity. In this work, we combine experimental and computational methods to search for new HEOs in the tetravalent $A$O$_2$…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
Bare and surface-passivated Fe2N, Co2N, and Ni2N MXene were investigated by using density functional theory. Fe2N(OH)2, Fe2NO2, Co2NO2, Ni2NF2, Ni2N(OH)2, and Ni2NO2 are intrinsic half-metals, while other structures have antiferromagnetic…
The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in the cubic B1 structure has been investigated using…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…
We present a kinetic model for solid state phase transformation (alpha<-->beta) of common zirconium alloys used as fuel cladding material in light water reactors. The model computes the relative amounts of beta or alpha phase fraction as a…
The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing enthalpies of many configurations for different lattices in the whole Al-Li-Cu system…
We report on first-principles calculations of multilayers of zinc-blende half-metallic ferromagnets CrAs and CrSb with III-V and II-VI semiconductors, in the [001] orientation. We examine the ideal and tetragonalised structures, as well as…
Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semi-local density-functional theory. The optimization of local magnetic moments significantly increases the…
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…
In rare-earth permanent magnets (REPM's), trade-off's between intrinsic magnetic properties are often encountered. A recent example is SmFe$_{12}$ where excellent magnetic properties can be achieved at the sacrifice of bulk structure…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Hydrogen embrittlement in zirconium alloys is one of current challenges of nuclear reactor containment and can lead to a rapid decrease in mechanical properties of materials. Although many previous studies investigated the mechanism of…
The multiple scattering-based theory of Gaspari and Gyorffy for the electron-ion matrix element in close packed metals is applied to Im-3m H3S, which has been predicted by Duan {\it et al.} and Bernstein {\it et al} to be the stable phase…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…
We perform an exhaustive theoretical study of the phase diagram of Cu-I binaries, focusing on Cu-poor compositions, relevant for p-type transparent conduction. We find that the interaction between neighboring Cu vacancies is the determining…
Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and monoclinic) phases of ZrO2 and HfO2, in order to elucidate…