Carbon diffusion in bcc- and bct-Fe: Influence of short-range C–C pair interactions studied from first-principles calculations

Atomistic simulation of the collective carbon motion in body-centered tetragonal iron: A new insight into the martensite ageing

“…However, to the authors' knowledge, there is no existing database from EAM potentials. We compare the interactions from ET to those given by first principles [36]. Even though the ET approach reproduces relatively well the global variation tendency of pair interactions with the C-C distance, the quantitative agreement with the ab-initio database is relatively poor at small distance (< 1.60 a 0 ).…”

“…In general, these short-range interactions can be obtained from ab initio calculation (DFT) or atomistic simulations based on EAM potentials. Therefore, when the distance between two carbon atoms is shorter than a cut-off radius r c , we use total interactions from a recent ab initio database (V DFT C−C ) [36], otherwise from Eq. ( 8):…”

“…2 as a function of the C-C distance. In the same figure, we also plot the C-C pair interactions obtained from two other approaches: DFT calculation by Kandaskalov et al [36]; atomistic simulations from Zhang et al [37] based on Lau's EAM potentials [39].…”

“…Bottom: Interactions between a carbon atom on the octahedral site and the other one on the tetrahedral site. These interaction energies are obtained from different approaches: DFT calculation [36], atomistic simulations using EAM potentials [37], and elastic theory (ET) based on force dipoles. Negative energies correspond to attractive interactions.…”

“…The nomenclature of the interaction shell is the same as the one in Ref. [36]. eters correspond to the probability of the most attractive OOconfigurations presented in Fig.…”