Related papers: Point defect concentrations in metastable Fe-C all…
Optical CCD spectra are used to determine the Fe abundances at several positions inside seven bright Galactic HII regions. The observed [FeIII] line ratios are compared with the predictions of different sets of collision strengths and…
Based on high-throughput density functional theory calculations, we investigated the effects of light interstitial H, B, C, and N atoms on the magnetic properties of cubic Heusler alloys, with the aim to design new rare-earth free permanent…
The structure, binding energy, magnetic moments and electronic structure of FemIrn clusters are investigated using state of the art density functional theory techniques. Fully unconstrained structural relaxations are undertaken by…
Instabilities for boson-fermion mixed condensates of trapped Alkali atoms due to the boson-fermion attractive interaction are studied using a variational method. Three regions are shown for their instabilities according to the boson-fermion…
High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…
Mechanism of solute-enriched clusters formation in neutron-irradiated pressure vessel steels is proposed and developed in case of Fe-Cu model alloys. We show that the obtained results are in a good agreement with available experimental data…
Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…
In contrast to bulk materials, nanoscale crystal growth is critically influenced by size- and shape-dependent properties. However, it is challenging to decipher how stoichiometry, in the realm of mixed-valence elements, can act to control…
Electrical properties of point defects in 4$H$-SiC have been studied extensively, but those related to carbon interstitials (C$_{i}$) have remained surprisingly elusive until now. Indeed, when introduced via ion irradiation or implantation,…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
By merging single-site typical medium theory with density functional theory we introduce a self-consistent framework for electronic structure calculations of materials with substitutional disorder which takes into account Anderson…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
Carbon-enhanced metal poor stars (CEMP) form a significant proportion of the metal-poor stars, their origin is not well understood. Three very metal-poor C-rich turnoff stars were selected from the SDSS survey, observed with the ESO VLT…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
A metastable state, characterized by a low degree of mass localization is identified using Density Functional Theory. This free energy minimum, located through the proper evaluation of the competing terms in the free energy functional, is…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
We use the density-functional calculations to investigate the compositional dependence of the lattice constant of (Ga,Mn)As containing various native defects. The lattice constant of perfect mixed crystals does not depend much on the…
We have carried out a detailed abundance analysis for a sample of 16 carbon stars found among candidate extremely metal-poor (EMP) stars from the Hamburg/ESO Survey. We find that the Fe-metallicities for the cooler C-stars (Teff ~ 5100K)…