相关论文: Effects of dilute substitutional solutes on carbon…

TThe effects of alloying elements on diffusion pathways and migration energies of interstitial carbon in austenite (f.c.c.) and ferrite (b.c.c.) are studied using density functional theory first-principles calculations. The binding energies…

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…

The magnetic lattice of mixed-valence Mn ions in La$_{0.7}$Sr$_{0.3}$MnO$_{3}$ is selectively diluted by partial substitution of Al or Ti for Mn. The ferromagnetic transition temperature $T_\mathrm{c}$ and the saturation magnetization…

Tracer diffusion of the substitutional components in (CoCrFeNiMn)$_{1-x}$C$_x$ high-entropy alloys with x = 0.002, 0.005 and 0.008 (in at. fractions) is measured at elevated temperatures from 1173 to 1373 K. Two different characteristic…

We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies, then employ…

The effect of Fe substitution on Mn sites in the colossal magnetoresistive compounds La0.65Ca0.35Mn1-xFexO3 with 0.01<x<0.1 have been studied. A careful study in the magnetic properties has been carried out by the measurement of ac…

The addition of alloying elements plays an essential role in helium (He) behaviours produced by transmutation in metal alloys. Effects of solutes (Ni, Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube (fcc) iron…

This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…

We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…

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…

Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…

The present study investigates the partial substitutions of Mn and Cu for Fe in the TiFe-system to gain better understanding of the role of elemental substitution on its hydrogen storage properties. The TiFe0.88-xMn0.02Cux (x = 0, 0.02,…

Radiation-induced segregation (RIS) of solutes in materials exposed to irradiation is a well-known problem. It affects the life-time of nuclear reactor core components by favouring radiation-induced degradation phenomena such as hardening…

The mobility of vacancies in alloys may limit dislocation climb. Using a combined density functional theory and kinetic Monte Carlo approach we investigate vacancy diffusion in Ni-Re, Ni-W, and Ni-Ta binary alloys up to 10 at.% solute…

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…

First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt$_{2}$MnGa as well as Ni$_{2}$MnGa. All the…

The magnetic lattice of mixed-valence Mn ions in La$_{0.7}$Sr$_{0.3}$MnO$_3$ is selectively diluted by partial substitution of Mn by Al or Ti. The ferromagnetic transition temperature and the saturation moment decreases with substitution in…

We performed systematic studies of the combined effects of annealing/quenching temperature ({\itshape T}$_{A/Q}$) and T = Ni, Rh substitution ({\itshape x}) on the physical properties of Ca(Fe$_{1-x}$T$_{x}$)$_{2}$As$_{2}$. We constructed…

The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…

Motivated by recent in situ studies of carbon nanotube growth from large transition-metal nanoparticles, we study various alpha-iron (ferrite) facets at different carbon concentrations using ab initio methods. The studied (110), (100) and…