Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations

Helium and point defect accumulation: (ii) kinetic modelling

“…Ab initio calculations have shown, in excellent agreement with experimental evidence, that the most stable configuration for a self-interstitial atom in α-Fe consists of a 110 dumbbell, and that the migration barrier for this defect is 0.3 eV [19]. Moreover, ab initio data also show that self-interstitial clusters with 5 defects preferentially have a 111 configuration [20]. These loops are considered to be highly mobile, with migration barriers of the order of 0.1 eV [21][22][23].…”

Characterization of dislocation loops and chromium-rich precipitates in ferritic iron–chromium alloys as means of void swelling suppression

“…It has been proven capable of reproducing the specific thermodynamic behaviour of the Fe-Cr system in the full range of Cr concentrations [9], including a 0 precipitation, and of providing at the same time very good results for point defect properties as compared to ab initio predictions. To describe Fe-Fe interactions, a recently developed potential which was especially improved for the description of point defect properties was chosen [10,11]. We used this Fe-Cr potential to continue our molecular static (MS) and molecular dynamics (MD) investigation of the effect of Cr on the migration of selfinterstitial clusters and small dislocation loops.…”

Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: A molecular dynamics study

“…2(c). The configurations of interstitial dislocation loops formed under irradiation in Fe-based bcc materials have been investigated in many experimental and atomistic simulation studies [26][27][28][29][30][31][32][33][34][35]. In the present work, a 1/2h11 1i loop is formed during the growth of a He cluster, as shown in Fig.…”