Related papers: Point defect concentrations in metastable Fe-C all…
Thermodynamic, structural and electronic properties of isolated copper and iron atoms as well as their complexes with oxygen vacancies in tetragonal lead titanate are investigated by means of first principles calculations. Both dopants…
We present ab-initio simulation of manganese, aluminum and carbon impurities in austenite and demonstrate their inhomogeneous distribution, which involves the repulsion of interstitial carbon atoms, the formation of bonded Mn-C pairs as…
This work deals with the analysis of peculiarities of formation of the hyperfine fields (HFF) at the Fe nuclei in disordered alloys metal- metalloid using the "first-principles" calculations. Some phenomenological models and justification…
We present the results of ab initio modeling of structure of dilute Ti-Fe, a typical representative of quenched Ti-based transition-metal alloys. We have demonstrated that beyond the solubility limit this alloy cannot be described in common…
Using ab initio calculations and special quasirandom structures, we have characterized the distribution of defect formation energy and migration barrier in Ni-based solid-solution alloys: Ni_{0.5}Co_{0.5}, Ni_{0.5}Fe_{0.5}, Ni_{0.8}Fe_{0.2}…
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…
In the drive towards higher strength alloys, a diverse range of alloying elements is employed to enhance their strength and ductility. Limited solid solubility of these elements in steel leads to segregation during casting which affects the…
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…
In this paper we use computer simulations to examine point defects in systems of "soft" colloidal particles including Hertzian spheres, and star polymers. We use Monte Carlo simulations to determine the deformation of the different crystals…
Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimonide. Special care is taken to address finite-size effects,…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
We use new equations for the interstitial impurity diffusion fluxes under strain to study impurity atom redistribution in the vicinity of dislocations. Two levels of simulation are applied. The first one is evaluation of coefficients that…
The influence of intrinsic Fe defects in FeO (either single cation vacancies or prototypical 4:1 vacancy clusters) on the electronic and dielectric properties is studied within the density functional theory. The importance of local Coulomb…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
The exceptional properties observed in complex concentrated alloys (CCAs) arise from the interplay between crystalline order and chemical disorder at the atomic scale, complicating a unique determination of properties. In contrast to…
We study the interplay between hysteresis and equilibrium behavior in capillary condensation of fluids in mesoporous disordered materials via a mean-field density functional theory of a disordered lattice-gas model. The approach reproduces…
We present a method for the determination of the local concentrations of interstitial and substitutional Mn atoms and As antisite defects in GaMnAs. The method relies on the sensitivity of the structure factors of weak reflections to the…
On the basis of shear modulus measurements on a Pt-based glass, we calculated temperature dependence of the defect concentration c using the Interstitialcy theory. This temperature dependence is compared with temperature dependence of the…
Aims. The goal of this work is to devise a description of the enrichment process in large-scale structure that explains the available observations and makes predictions for future measurements. Methods. We took a spartan approach to this…
Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical…