Molecular dynamics simulations on interaction between dislocation and Y2O3 nanocluster in FE

For a new insight on the mechanical properties of oxide dispersion strengthened (ODS) steels from atomistic viewpoints, we have implemented molecular dynamics simulations on the interaction between Y2O3 nanocluster and dislocation in bcc Fe. There is so far no all-round interatomic potential function that can represent all the bonding state, i.e. metal, ion and covalent systems, so that we have adopted rough approximation. That is, each atom in Y2O3 is not discriminated but treated as “monatomic” pseudo-atom; and its motion is represented with the simple pairwise potential function as same as Johnson potential for Fe. The potential parameters are fitted to the energy change in the hcp infinite crystal, by using the ab-initio density functional theory(DFT) calculation for explicitly discriminated Y and O. We have set edge/screw dislocation in the centre of periodic slab cell, and approached it to the “YO” monatomic nano-cluster coherently precipitated in bcc-Fe matrix. The dislocation behavior is discussed by changing the size and periodic distance of the nano-cluster. Among the many useful results, we have obtained a conclusion that the edge dislocation is strongly trapped by YO sphere larger than the diameter of d =0 .9nm, while the screw dislocation shows various behavior, e.g. it cuts through the precipiate without remarkable resistance if the dislocation line tension is high, or it changes the slip plane leaving jogs at the position anterior to the precipiate with loose line tensio

Molecular dynamics simulations on interaction between dislocation and Y2O3 nanocluster in FE

For a new insight on the mechanical properties of oxide dispersion strengthened (ODS) steels from atomistic viewpoints, we have implemented molecular dynamics simulations on the interaction between Y2O3 nanocluster and dislocation in bcc Fe. There is so far no all-round interatomic potential function that can represent all the bonding state, i.e. metal, ion and covalent systems, so that we have adopted rough approximation. That is, each atom in Y2O3 is not discriminated but treated as “monatomic” pseudo-atom; and its motion is represented with the simple pairwise potential function as same as Johnson potential for Fe. The potential parameters are fitted to the energy change in the hcp infinite crystal, by using the ab-initio density functional theory(DFT) calculation for explicitly discriminated Y and O. We have set edge/screw dislocation in the centre of periodic slab cell, and approached it to the “YO” monatomic nano-cluster coherently precipitated in bcc-Fe matrix. The dislocation behavior is discussed by changing the size and periodic distance of the nano-cluster. Among the many useful results, we have obtained a conclusion that the edge dislocation is strongly trapped by YO sphere larger than the diameter of d =0 .9nm, while the screw dislocation shows various behavior, e.g. it cuts through the precipiate without remarkable resistance if the dislocation line tension is high, or it changes the slip plane leaving jogs at the position anterior to the precipiate with loose line tensio