Structure, energetics and thermodynamics of copper–vacancy clusters in bcc-Fe: An atomistic study

Preferential Cu precipitation at extended defects in bcc Fe: An atomistic study

“…4. This result is in agreement with previous studies which showed that strong affinity exists between Cu and vacancy type defects [21,22].…”

“…The simulation cells were 11.5 by 11.5 by 11.5 nm 3 in size. The surface of the void was almost all covered by Cu atoms within 2.5 M MMC steps, forming a core-shell precipitate configuration similar to that reported earlier [21,22]. Within another 2.5 M MMC steps, the spherical void developed into a {1 1 0} faceted precipitate, owing to the low interface energy for the {1 1 0} plane [35].…”

“…Further consideration of the effect of solute content will be conducted in the future by using more realistic alloying concentrations. Previously, the interaction between Cu and vacancy clusters [21,22] or SIA clusters [23] in bcc Fe has been studied using atomistic simulations. In this work, the interaction was extended to extended lattice defects including dislocations, voids and prismatic loops.…”

Nanostructure evolution under irradiation in FeMnNi alloys: A “grey alloy” object kinetic Monte Carlo model

“…Recent DFT calculations [45,48] suggest that the interaction between Ni and vacancy or Mn and vacancy is stronger than initially thought from earlier DFT results [44,45], being comparable to the long studied interaction between Cu and vacancies [49,50]. However, the barrier for the exchange of position between a single vacancy and an atom of either Ni or Mn are not higher than in Fe (in fact it is significantly lower in the case of Mn), so vacancysolute pairs should be able to migrate as much as vacancies in Fe; thus, the increased migration energy of vacancies is unlikely to be explicable based simply on vacancy trapping by solutes.…”

Vacancy enhanced formation and phase transition of Cu-rich precipitates in α - iron under neutron irradiation

“…Developed primarily for the microstructure evolution of Fe-Cu alloy under radiation, this potential is suitable for studying the phase transition of the Cu-rich precipitate 13 and interaction between Cu and lattice defects in bcc Fe. [34][35][36][37] The binding energy of Cu-Cu, Cu-vacancy, multiple Cu atoms with vacancy, and vacancy migration energy in pure Fe and Fe-Cu alloy was studied by MS simulations. Simulations were performed using a box of size 30×30×30 a 0 (where a 0 is the lattice constant of bcc Fe) along the [100], [010] and [001] directions.…”