Papers by Keyword: Alpha Iron

Abstract: The paper presents the results of modelling of phosphorus interaction with substitutional (Cr, Mn, P) and interstitial (C) impurity atoms in bcc iron in the framework of density functional theory using WIEN2k software. It is found that a repulsion exists of a phosphorus atom in the three first spheres of coordination of carbon, chromium and phosphorus atoms, while for manganese such repulsion of phosphorus takes place only in the second sphere. This repulsion is a consequence of an abrupt change of magnetic moment of manganese atom, so the solution energy of phosphorus almost does not change. On the contrary, chromium decreases phosphorus solubility in iron, in agreement with other data.

Abstract: The paper presents the results of both ab initio and thermodynamic analysis of vacancy and divacancy formation and hydrogen interaction with them in alpha (bcc) iron. Ab initio calculations were performed by DFT method using LAPW in WIEN2k package. Monovacancy formation energy was found to be 2.15 eV and divacancy binding energy 0.22 ± 0.01 eV. Equlibrium fraction of vacancies bound into divacancies is of the order of 10^–5 even at the highest temperatures close to bcc → fcc transformation point. Hydrogen has a strong interaction with monovacancies (vacancy-hydrogen binding energy decreasing from 0.60 to 0.31 eV for the first–fifth H atom inside a single vacancy) but has only a small effect on divacancy formation energy that is equal to 0.28, 0.19 and 0.17 for the case of joining of VH + V, VH + VH and VH₂ + VH₂, respectively. This means that the presence of hydrogen cannot significantly increase the equilibrium concentration of divacancies.

Abstract: Experiments and atomic-scale computer simulations have shown that nano-scale voids and copper precipitates can be strong obstacles to the glide of dislocations in neutron-irradiated iron. Simulations have shown that voids are strong obstacles and that an edge dislocation climbs by absorbing vacancies at it breaks away from voids. The obstacle strength of copper precipitates is enhanced by a dislocation-induced structural transformation if they are large enough and the temperature is low enough. Most simulations have the centre of a spherical void or precipitate on the slip plane of an edge dislocation. The present work investigates how the strength of 2 and 4 nm voids and precipitates varies with the distance of their centre from the slip plane at temperatures across the range 0 to 450 K. The strength of voids is highest when their centre coincides with the slip plane, but this is not the case for small precipitates, which do not transform from the bcc structure. The strength of both type of obstacle, and the extent of climb at voids and transformation of large precipitates are not symmetric with respect to the position of their centre from the slip plane. The results are discussed in terms of the atomic mechanisms involved.