相关论文: Anomalous Surface Segregation Profiles in Ferritic…

Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low…

Using first-principles density functional theory in the implementation of the exact muffin-tin orbitals method and the coherent potential approximation, we studied the surface energy and the surface stress of the thermodynamically most…

The energy of segregation of Cr from the bulk to the topmost surface layer in dilute Fe-Cr alloys is endothermic but small. On the other hand, the segregation energy from the bulk to the subsurface layer is not only endothermic but…

The segregation behavior of Cr in dilute Fe-Cr alloys is known to be anomalous since the main barrier for surface segregation of Cr in these alloys arises not from the topmost surface layer but from the subsurface layer where the solution…

Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In…

Fe-Cr binary alloys serve as simplified model systems to study irradiation damage relevant to fusion structural materials. Here, Fe-3%Cr and Fe-5%Cr samples were irradiated with 4 MeV Fe ions under a dose rate of 4x10^5 dpa/s across a…

This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…

Following the Fukushima Daiichi disaster, an increasing number of studies concentrate on the development of Accident Tolerant Fuel (ATF) cladding materials for nuclear fuel, aiming to prevent the oxidation of zirconium during incidents such…

Concentration of Cr in the Fe-rich alpha-phase, x, resulted from a phase decomposition caused by an isothermal annealing at T = 415 and 450 C of a non-irradiated (NR) Fe-Cr14 EFDA sample and that of a He-ions irradiated (IR) one annealed at…

Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…

To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…

The early stage of the chromium precipitation in copper was analyzed at the atomic scale by Atom Probe Tomography (APT). Quantitative data about the precipitate size, 3D shape, density, composition and volume fraction were obtained in a…

We report on a study of (001) oriented fcc Fe-Ni alloy surfaces which combines first-principles calculations and low-temperature STM experiments. Density functional theory calculations show that Fe-Ni alloy surfaces are buckled with the Fe…

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.…

The dynamics of magnetic moments in iron-chromium alloys with different levels of Cr clustering show unusual features resulting from the fact that even in a perfect body-centred cubic structure, magnetic moments experience geometric…

Compositionally complex alloys or concentrated solid solutions are the latest frontier in catalyst design, but mixing different elements in one catalyst may result in surface segregation. Atomistic simulations can predict segregation…

This work gives insights into processing and characterisation of bulk nanocrystalline FeCr materials. The investigated FeCr alloys, consisting of 30, 50 and 70 at.% ferromagnetic Fe and remaining anti-ferromagnetic Cr, are processed by arc…

The temperature driven segregation of Cr to the surface of the tungsten-based WCrY alloy is analysed with low energy ion scattering of He+ ions with an energy of 1 keV in the temperature range from room temperature to 1000 K. Due to the…

We present a multiscale modelling framework that integrates density functional theory (DFT) with a phase-field model (PFM) to explore the intricate dynamics of grain growth in nanocrystalline {\alpha}-Fe single-phase alloy in the presence…

We report a theoretical and experimental investigation of Cr-doped AlN. Density functional calculations predict that the isolated Cr t2 defect level in AlN is 1/3 full, falls approximately at midgap, and broadens into an impurity band for…