Segregation, precipitation, and \alpha-\alpha' phase separation in Fe-Cr alloys: a multi-scale modelling approach

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 order to obtain a general picture of the relation of the atomic interactions and properties of Fe-Cr alloys in bulk, surface, and interface regions several complementary methods has to be used. Using Exact Muffin-Tin Orbitals method the effective chemical potential as a function of Cr content (0-15 at.% Cr) is calculated for a surface, second atomic layer and bulk. At ~10 at.% Cr in the alloy the reversal of the driving force of a Cr atom to occupy either bulk or surface sites is obtained. The Cr containing surfaces are expected when the Cr content exceeds ~10 at.%. The second atomic layer forms about 0.3 eV barrier for the migration of Cr atoms between bulk and surface atomic layer. To get information on Fe-Cr in larger scales we use semiempirical methods. Using combined Monte Carlo molecular dynamics simulations, based on semiempirical potential, the precipitation of Cr into isolated pockets in bulk Fe-Cr and the upper limit of the solubility of Cr into Fe layers in Fe/Cr layer system is studied. The theoretical predictions are tested using spectroscopic measurements. Hard X-ray photoelectron spectroscopy and Auger electron spectroscopy investigations were carried out to explore Cr segregation and precipitation in Fe/Cr double layer and Fe_0.95Cr_0.05 and Fe_0.85Cr_0.15 alloys. Initial oxidation of Fe-Cr was investigated experimentally at 10^-8 Torr pressure of the spectrometers showing intense Cr_2O_3 signal. Cr segregation and the formation of Cr rich precipitates were traced by analysing the experimental spectral intensities with respect to annealing time, Cr content, and kinetic energy of the exited electron.Comment: 16 pages, 14 figures, 52 reference

First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV

Theoretical interatomic potentials for KCl and NaCl are tested at energies 5–350 eV against experimental data from intrinsic collision cascades. The collisional scattering of Cl with Cl, K, and Na atoms was observed from Doppler-shifted γ rays depopulating an excited state in recoiling Cl36 produced through the thermal neutron capture Cl35(n,γ)36Cl. The collisional scattering was simulated with molecular dynamics. Interatomic potentials from the present Iab initioP atomic cluster calculations are proposed for the Cl-Cl, Cl-K, and Cl-Na interactions in KCl and NaCl.Peer reviewe

Single and molecular ion irradiation-induced effects in GaN : experiment and cumulative MD simulations

An investigation of mechanisms of enhancement of irradiation-induced damage formation in GaN under molecular in comparison to monatomic ion bombardment is presented. Ion-implantation-induced effects in wurtzite GaN bombarded with 0.6 keV amu(-1) F, P, PF2, PF4, and Ag ions at room temperature are studied experimentally and by cumulative MD simulation in the correct irradiation conditions. In the low dose regime, damage formation is correlated with a reduction in photoluminescence decay time, whereas in the high dose regime, it is associated with the thickness of the amorphous/disordered layer formed at the sample surface. In all the cases studied, a shift to molecular ion irradiation from bombardment by its monatomic constituents enhances the damage accumulation rate. Implantation of a heavy Ag ion, having approximately the same mass as the PF4 molecule, is less effective in surface damage formation, but leads to noticeably higher damage accumulation in the bulk. The cumulative MD simulations do not reveal any significant difference in the total amount of both point defects and small defect clusters produced by light monatomic and molecular ions. On the other hand, increased production of large defect clusters by molecular PF4 ions is clearly seen in the vicinity of the surface. Ag ions produce almost the same number of small, but more large defect clusters compared to the others. These findings show that the higher probability of formation of large defect clusters is important mechanism of the enhancement of stable damage formation in GaN under molecular, as well as under heavy monatomic ion irradiation.Peer reviewe

Segregation, precipitation, and α-α' phase separation in Fe-Cr alloys

Iron-chromium alloys, the base components of various stainless steel grades, have numerous technologically and scientifically interesting properties. However, these features are not yet sufficiently understood to allow their full exploitation in technological applications. In this work, we investigate segregation, precipitation, and phase separation in Fe-Cr systems analyzing the physical mechanisms behind the observed phenomena. To get a comprehensive picture of Fe-Cr alloys as a function of composition, temperature, and time the present investigation combines Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy. In order to obtain a general picture of the relation of the atomic interactions and properties of Fe-Cr alloys in bulk, surface, and interface regions several complementary methods have to be used. Using the exact muffin-tin orbitals method with the coherent potential approximation (CPA-EMTO) the effective chemical potential as a function of Cr content (0–15 at. % Cr) is calculated for a surface, second atomic layer, and bulk. At ∼10 at. % Cr in the alloy the reversal of the driving force of a Cr atom to occupy either bulk or surface sites is obtained. The Cr-containing surfaces are expected when the Cr content exceeds ∼10 at. %. The second atomic layer forms about a 0.3 eV barrier for the migration of Cr atoms between the bulk and surface atomic layer. To get information on Fe-Cr in larger scales we use semiempirical methods. However, for Cr concentration regions less than 10 at. %, the ab initio (CPA-EMTO) result of the important role of the second atomic layer to the surface is not reproducible from the large-scale Monte Carlo molecular dynamics (MCMD) simulation. On the other hand, for the nominal concentration of Cr larger than 10 at. % the MCMDsimulations show the precipitation of Cr into isolated pockets in bulk Fe-Cr and the existence of the upper limit of the solubility of Cr into Fe layers in Fe/Cr layer systems. For high Cr concentration alloys the performed spectroscopic measurements support the MCMD simulations. Hard x-ray photoelectron spectroscopy and Auger electron spectroscopy investigations were carried out to explore Cr segregation and precipitation in the Fe/Cr double layer and Fe0.95Cr0.05 and Fe0.85Cr0.15 alloys. Initial oxidation of Fe-Cr was investigated experimentally at 10−8 Torr pressure of the spectrometers showing intense Cr2O3 signal. Cr segregation and the formation of Cr-rich precipitates were traced by analyzing the experimental atomic concentrations and chemical shifts with respect to annealing time, Cr content, and kinetic energy of the exited electron.</p

Multiscale modelling for fusion and fission materials: the M4F project

The M4F project brings together the fusion and fission materials communities working on the prediction of radiation damage production and evolution and its effects on the mechanical behaviour of irradiated ferritic/martensitic (F/M) steels. It is a multidisciplinary project in which several different experimental and computational materials science tools are integrated to understand and model the complex phenomena associated with the formation and evolution of irradiation induced defects and their effects on the macroscopic behaviour of the target materials. In particular the project focuses on two specific aspects: (1) To develop physical understanding and predictive models of the origin and consequences of localised deformation under irradiation in F/M steels; (2) To develop good practices and possibly advance towards the definition of protocols for the use of ion irradiation as a tool to evaluate radiation effects on materials. Nineteen modelling codes across different scales are being used and developed and an experimental validation programme based on the examination of materials irradiated with neutrons and ions is being carried out. The project enters now its 4th year and is close to delivering high-quality results. This paper overviews the work performed so far within the project, highlighting its impact for fission and fusion materials science.This work has received funding from the Euratom research and training programme 2014-2018 under grant agreement No. 755039 (M4F project)

Supramolecular recognition of estrogens via molecularly imprinted polymers

The isolation and preconcentration of estrogens from new types of biological samples (acellular and protein-free simulated body fluid) by molecularly imprinted solid-phase extraction has been described. In this technique, supramolecular receptors, namely molecularly imprinted polymers (MIPs) are used as a sorbent material. The recognition sites of MIPs were prepared by non-covalent multiple interactions and formed with the target 17β-estradiol as a template molecule. High-performance liquid chromatography with spectroscopic UV, selective, and a sensitive electrochemical CoulArray detector was used for the determination of 17β-estradiol, estrone, and estriol in simulated body fluid which mimicked human plasma

Performance studies of the CMS strip tracker before installation

Peer reviewe

CMS physics technical design report : Addendum on high density QCD with heavy ions

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