Nils Sandberg

Fast three dimensional migration of He clusters in bcc Fe and Fe―Cr alloys

In this work, we perform atomistic molecular dynamics simulations to assess the properties of small helium vacancy (He-V) and pure He clusters in body-centered cubic Fe and in Fe90–Cr10 (Fe–10Cr) random alloy. The following two goals are pursued: determining diffusion mechanisms of He-V clusters occurring in dynamic simulations and revealing a possible influence of Cr on the mobility/stability of He-V clusters in the Fe–10Cr alloy. We also present a newly developed set of interatomic potentials for the Fe–Cr–He system, fitted to a set of specially performed density functional theory calculations. The obtained results show that the dissociation energies of the studied He-V clusters, as well as the migration energy of He interstitial, are not significantly affected in the alloy compared to pure Fe. It was found that small pure He clusters with sizes up to four atoms, that were assumed to be immobile in many previous studies devoted to He-release/accumulation kinetics, in fact, exhibit fast three dimensional...

Carbides in stainless steels: Results from ab initio investigations

The useful properties of steels are due to a complicated microstructure containing iron and chromium carbides. Only some basic physical properties of these carbides are known with high precision, although the carbides may have a vital impact on the performance and longevity of the steel. To improve on this situation, we have performed extensive density-functional theory calculations of several carbides. The quantitative results are in perfect agreement with the relative empirical stability of the carbides. Also, in contradiction with experimental data, we find that Cr23C6 responsible for the hardness of stainless steels is not the most stable chromium-dominated carbide.

Modelling of Radiation Damage in Fe-Cr Alloys

High-Cr ferritic/martensitic steels are being considered as structural materials for a large number of future nuclear applications, from fusion to accelerator-driven systems and GenIV reactors. Fe-Cr alloys can be used as model materials to investigate some of the mechanisms governing their microstructure evolution under irradiation and its correlation to changes in their macroscopic properties. Focusing on these alloys, we show an example of how the integration of computer simulation and theoretical models can provide keys for the interpretation of a host of relevant experimental observations. In particular we show that proper accounting for two basic features of these alloys, namely, the existence of a fairly strong attractive interaction between self-interstitials and Cr atoms and of a mixing enthalpy that changes sign from negative to positive around 8 to 10 % Cr, is a necessary and, to a certain extent, sufficient condition to rationalize and understand their behavior under irradiation. These features have been revealed by ab initio calculations, are supported by experimental evidence, and have been adequately transferred into advanced empirical interatomic potentials, which have been and are being used for the simulation of damage production, defect behavior, and phase transformation in these alloys. The results of the simulations have been and are being used to parameterize models capable of extending the description of radiation effects to scales beyond the reach of molecular dynamics. The present paper intends to highlight the most important achievements and results of this research activity.

Self-diffusion in MgO—a density functional study

Density functional theory calculations have been performed to study self-diffusion in magnesium oxide, a model material for a wide range of ionic compounds. Formation energies and entropies of Schottky defects and divacancies were obtained by means of total energy and phonon calculations in supercell configurations. Transition state theory was used to estimate defect migration rates, with migration energies taken from static calculations, and the corresponding frequency factors estimated from the phonon spectrum. In all static calculations we corrected for image effects using either a multipole expansion or an extrapolation to the low concentration limit. It is shown that both methods give similar results. The results for self-diffusion of Mg and O confirm the previously established picture, namely that in materials of nominal purity, Mg diffuses extrinsically by a single vacancy mechanism, while O diffuses intrinsically by a divacancy mechanism. Quantitatively, the current results are in very good agreement with experiments concerning O diffusion, while for Mg the absolute diffusion rate is generally underestimated by a factor of 5-10. The reason for this discrepancy is discussed.

Vibrational entropy of dislocations in Al

The region nearest to a lattice defect must be described by an atomistic model, while a continuum model suffices further away from the defect. We study such a separation into two regions for an edge dislocation. In particular we focus on the excess defect energy and vibrational entropy, when the dislocation core is described by a cluster of about 500–100 atoms, embedded in a large discrete and relaxed, but static, lattice. The interaction between the atoms is given by a potential of the embedded-atom model type referring to Al. The dynamic matrix of the vibrations in the cluster is fully diagonalized. The excess entropy ΔS near the core has positive and negative contributions, depending on the sign of the local strain. Typically, ΔS/k B ≈ 2 per atomic repeat length along the dislocation core in fcc Al. In the elastic continuum region far from the dislocation core the excess entropy shows the same logarithmic divergence as the elastic energy. Although the work refers to a specific material and defect type, the results are of a generic nature.