Related papers: From solid solution to cluster formation of Fe and…
We demonstrate how exchange hardening can arise in a chemically-disordered solid solution from a first-principles statistical mechanics approach. A general mixed-basis chemical and magnetic cluster expansion has been developed, and applied…
The strain configuration induced by the lattice mismatch in a core-shell nanowire is calculated analytically, taking into account the crystal anisotropy and the difference in stiffness constants of the two materials. The method is applied…
The chemical disorder intrinsic to high entropy alloys inevitably creates diffuse scattering in their x-ray or neutron diffraction patterns. Through first principles hybrid Monte Carlo/molecular dynamics simulations of two BCC high entropy…
The non-local thermodynaic equilibrium (non-LTE) line formation for the two ions of zirconium is considered through a range of spectral types when the Zr abundance varies from the solar value down to [Zr/H] = -3. The model atom was built…
The effect of composition on microstructure both at the length scale of the secondary dendrite arm spacing and nano-sized dispersoids during homogenization of Al-Zn-Cu-Mg-Zr alloys has been studied. A comprehensive model that can predict…
To explain the effect of electron density saturation at high phosphorus concentrations the model of negatively charged phosphorus clusters was compared with the experimental data. A number of negatively charged clusters incorporating a…
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…
We investigate the formation of cluster crystals with multiply occupied lattice sites on a spherical surface in systems of ultra-soft particles interacting via repulsive, bounded pair potentials. Not all interactions of this kind lead to…
Formation energy of the $\sigma$-phase in the Fe-Cr alloy system, $\Delta E$, was computed versus the occupancy changes on each of the five possible lattice sites. Its dependence on a number of Fe-atoms per unit cell, $N_{Fe}$, was either…
In this work, we have studied the chemical and magnetic interactions of Fe$_n$ ; n=1-6 clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab-initio density functional…
Whereas exceptional mechanical and radiation performances have been found in the emergent medium- and high-entropy alloys (MEAs and HEAs), the importance of their complex atomic environment, reflecting diversity in atomic size and…
Aims. We study the behaviour of Cl abundance and its ratios with respect to O, S and Ar abundances in a sample of more than 200 spectra of Galactic and extragalactic H ii regions and star-forming galaxies (SFGs) of the local Universe.…
We present the abundances of Li, Na, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Co, Ni, Zn, Sr, Y, Zr, and Ba in a wide metallicity range ($-2.8 \le$ [Fe/H] $\le -1.5$). Using the differential technique allowed us to obtain an unprecedented low…
Spin models that have been proposed to describe dimerized chains, ladders, two dimensional antiferromagnets, and other compounds are here studied when some spins are replaced by spinless vacancies, such as it occurs by $Zn$ doping. A small…
The experimental solubility limit of Zr in Al is well-known. Al3Zr has a stable structure DO23 and a metastable one L12. Consequently there is a metastable solubility limit for which only few experimental data are available. The purpose of…
We present a comprehensive set of first principles electronic structure calculations to study transition metal solutes and their interactions with point defects in austenite. Clear trends were observed across the series. Solute-defect…
A variety of chromate-free conversion coatings are being actively investigated to improve the corrosion performance of light-weight alloys for aerospace and defense applications. Advancing conversion coating, however, requires an in-depth…
The structural and magnetic properties of sputter-deposited Fe$_{100-x}$Ru$_x$ films were studied for $x \leq 50$. The crystal structure of Fe$_{100-x}$Ru$_x$ is shown to be predominantly body-centered cubic for $x<13$ and to undergo a…
Numerous technological applications of Ni-based Zr and Hf intermetallic alloys promoted comprehensive studies in Zr$_8$Ni$_{21}$ and Hf$_8$Ni$_{21}$ by perturbed angular correlation (PAC) spectroscopy, which were not studied earlier until…
Proposed as blanket structural materials for fusion power reactors, reduced activation ferritic/martensitic (RAFM) steel undergoes volume expanding and contracting in a cyclic mode under service environment. Particularly, being subjected to…