Abstract
In this work we study the effects of C and Cr enrichment of <100>dislocation loops (DL) on their absorption and obstacle strength when interacting with an edge
dislocation. To do so, we have i) developed a C-Cr cross potential based on density functional theory data as part of a ternary FeCrC interatomic potential; ii)
performed exchange Monte Carlo simulations employing the developed interatomic potential to obtain the distribution of the solutes enriching the DL in the
energetically optimum configurations; iii) performed large scale molecular dynamics simulations employing the interatomic potential to characterize the interaction
between an edge dislocation line and the decorated DL. We found that the obstacle stress scales to the same obstacle strength regardless the DL density. On the other
hand, we found that C, the level of Cr enrichment, loop size and interaction temperature have a significant impact on the obstacle strength and level of absorption of
the loops. The presented results can be used to help parameterize and validate discrete dislocation dynamics codes and therein integrated constitutive laws to enable
accounting for irradiation-induced chemical segregation effects.
Original language | English |
---|---|
Article number | 111533 |
Pages (from-to) | 1-8 |
Number of pages | 8 |
Journal | Computational Materials Science |
Volume | 211 |
Issue number | August |
DOIs | |
State | Published - 14 May 2022 |