Distortion energy-electronic energy compensation determines the nature of solute interactions with irradiation induced vacancies in ferritic steel

Abstract

Fundamental knowledge of point defect (mainly vacancy)-solute (in particular Cu and Ni) interaction at the electronic level is of utmost importance to understand experimentally observed Cu-precipitation in reactor pressure vessel...

First-principles calculation of self-interstitial atom-impurity atom interactions in ferritic steel

“…It is shown that the SIA and impurity atom induced strain in the bcc-Fe lattice is reduced due to the formation of complexes. The electron contribution to the binding energy is a result of the redistribution of the electron cloud with the formation of new chemical bonds [26,32]. The distortion binding energy eliminates the destabilizing effect due to the electron binding energy.…”

“…) between the Fe atoms in the matrix and the single impurity atoms decreases with increasing n. The strain field around the bcc-Fe substrate is caused by the interaction between the impurity atoms and their first nearest neighbor Fe atoms [25,26].…”

“…Distortion binding energy and electronic binding energy. A more detailed analysis of the origin of the binding energy allows the binding energy to be viewed as the sum of the electron binding energy E e b (Λ) and the distortion binding energy E d b (Λ) [25][26][27][28], as follows:…”

“…The diffusion and interaction of impurity atoms play a key role in the generation of clusters [7,10]. Figures 2(a)-(d) shows the schematic crystal structure of Cu a P b complexes (complex consisting of a Cu atoms and b P atoms), with the arrangement of the two elements as in [26]. The binding energy results are shown in figure 2(e).…”