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Using “tunable” interatomic potentials, the dilute heats of mixing for a face-centered cubic–body-centered cubic (fcc–bcc) metal system have been varied in atomistic models, while keeping the Kurdjumov–Sachs crystallographic orientation relationship and the lattice misfit strain constant. As a result of varying the heats of mixing, the atomic structure of the interface is not significantly altered...
Molecular dynamics simulations were performed to elucidate the interactions between screw dislocations and self-interstitial atom (SIA) defects in body-centered cubic Fe, using an embedded atom method potential fitted to ab initio forces. Two interaction mechanisms were identified: the junction mechanism, in which the original 1/2〈111〉 SIA loop was transformed into a 〈100〉 loop after the interaction,...
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