Related papers: Surface parameters of ferritic iron-rich Fe-Cr all…
Cu-Cr-Zr alloys play a crucial role in electronic devices and the electric power industry, where their electrical conductivity and hardness are of great importance. However, due to the scarcity of available samples, there has been a lack of…
Within the framework of the lattice-statics and static fluctuation-wave methods, the available energies of strain-induced interaction of interstitial-interstitial, interstitial-substitutional and substitutional-substitutional impurity…
Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface me-chanical properties. By combining the variable composition evolutionary algorithm and first-principles calculations based on density functional…
Multicomponent alloys undergoing irradiation damage develop radiation-induced composition redistribution at point defect sinks such as grain boundaries (GBs) and dislocations. Such redistribution results in undesired changes to their…
Recent experiments on non-magnetic Weyl semimetals have seen separate bulk and surface superconductivity in Weyl semimetals, which raises the question of whether the surface Fermi arcs can support intrinsic superconductivity while the bulk…
A magnetite (Fe3O4) single crystal (111) surface has been studied at various oxygen-iron surface stoichiometries. The stoichiometry was modified by controlling the in-situ sample anneal conditions. We have found the conditions that lead to…
Kamihara and coworkers' report of superconductivity at Tc = 26 K in fluorine-doped LaFeAsO inspired a worldwide effort to understand the nature of the superconductivity in this new class of compounds. These iron pnictide and chalcogenide…
The iron chalcogenide Fe$_{1+y}$Te$_{1-x}$Se$_{x}$ on the Te-rich side is known to exhibit the strongest electron correlations among the Fe-based superconductors, and is non-superconducting for $x$ < 0.1. In order to understand the origin…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
The iron arsenide Sr2CrO3FeAs with the tetragonal Sr2GaO3CuS-type structure was synthesized and its crystal structure re-determined by neutron powder diffraction. In contrast to previous X-ray crystallographic studies, a mixed occupancy of…
Structure and composition of iron chalcogenides have a delicate relationship with magnetism and superconductivity. In this report we investigate the iron sulfide layered tetragonal phase (t-FeS), and compare with three-dimensional hexagonal…
Obtaining the electronic structure of the newly discovered iron-based superconductors is the key to understanding the mechanism of their high-temperature superconductivity. We used angle-resolved photoemission spectroscopy (ARPES) to make…
We extend the applicability range of fermionic path integral Monte Carlo simulations to heavier elements and lower temperatures by introducing various localized nodal surfaces. Hartree-Fock nodes yield the most accurate prediction for…
We investigate a well defined heterostructure constituted by magnetic Fe layers sandwiched between graphene (Gr) and Ir(111). The challenging task to avoid Fe-C solubility and Fe-Ir intermixing has been achieved with atomic controlled Fe…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…
Iron oxides are among the most abundant compounds on Earth and have consequently been studied and used extensively in industrial processes. Despite these efforts, concrete understanding of some of their surface phase structures has remained…
Based on ab initio calculations we determine the features and relative stability of different models proposed to describe the $(2 \times 2)$-FeO(111) reconstruction. Our results suggest that both wurtzite and spinel-like environments are…
Using first-principles calculations, we have systematically investigated the structural, electronic, and magnetic properties of facial (fac-) and meridional (mer-) tris(8-hydroxyquinoline)iron(III) (Feq3) molecules and their interaction…
Three-dimensional X-ray diffraction (3DXRD) has been used to measure, in-situ, the evolution of $\sim 1800$ grains in a single phase low carbon ferritic steel sample during uniaxial deformation. The distribution of initial residual grain…