Related papers: Point defect concentrations in metastable Fe-C all…

Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how the CMST is appropriate in order to describe the impurity diffusion behavior mediated by a…

This study investigates the site occupancy preferences of Al in Ta(Fe$_{1-x}$Al$_x$)$_2$ Laves phases using first-principles calculations, covering Al concentrations from 0 to 50 at.\%. Al atoms exhibit a strong preference for $2a$ Wyckoff…

Here we work out in detail a non-perturbative approach to the dirty boson problem, which relies on the Hartree-Fock theory and the replica method. For a weakly interacting Bose gas within a trapped confinement and a delta-correlated…

Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…

Iron-chromium forms the basis of most of the stainless steel grades in the markets. Recently new insights into the physical and chemical properties of Fe-Cr based alloys have been obtained. Some of the new results are quite unexpected and…

We have determined carbon abundances or upper limits from the forbidden [C I] line at 8727.13 A for 85 F and early G type main sequence stars, with metallicities ranging between [Fe/H] = -1.0 and [Fe/H] = +0.25. The [C I] line has not been…

The role of phase separation in the emergence of superconductivity in alkali metal doped iron selenides A$_{x}$Fe$_{2-y}$Se$_{2}$ (A = K, Rb, Cs) is revisited. High energy X-ray diffraction and Monte Carlo simulation were used to…

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…

We report the discovery of a new allotrope of iron by first principles calculations. This phase has $Pmn2_1$ symmetry, a six-atom unit cell (hence the name Fe$_6$), and the highest magnetization density (M$_s$) among all known crystalline…

Aim: To determine whether or not gas-phase chemical models with homogeneous and time-independent physical conditions explain the many observed molecular abundances in astrophysical sources, it is crucial to estimate the uncertainties in the…

Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…

This paper continues our previous work on a nanostructural evolution model for Fe-C alloys under irradiation, using Object Kinetic Monte Carlo modeling techniques. We here present a number of sensitivity studies of parameters of the model,…

We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…

We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…

In this Letter we report high-resolution synchrotron X-ray powder diffraction and transmission electron microscope analysis of Mn-substituted LaFeAsO samples, demonstrating that a static incommensurate modulated structure develops across…

We develop and test a method for the estimation of metallicities ([Fe/H]) and carbon abundance ratios ([C/Fe]) for carbon-enhanced metal-poor (CEMP) stars, based on application of artificial neural networks, regressions, and synthesis…

Two intermetallic FeAl compounds with Al content of 70.68 and 72.17 at.pct were studied using M\"ossbauer spectroscopy (5 to 296 K) and X-ray diffraction (15 to 300 K). The compounds were found to crystallize in the orthorhombic Cmcm space…

Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the…

Twenty-one distinct AlxCoCrFeNi alloys were rapidly prepared by laser alloying an equiatomic CoCrFeNi substrate with Al powder to create an alloy library ranging x=0.15-1.32. Variations in crystal structure, microstructure and mechanical…

Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…