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Citation: G. Bonny, D. Terentyev, A. Bakaev, E.E. Zhurkin, M. Hou, D. Van Neck, and L. Malerba (2013), "On the thermal stability of late blooming phases in reactor pressure vessel steels: An atomistic study", Journal of Nuclear Materials, 442(1-3), 282-291. DOI: 10.1016/j.jnucmat.2013.08.018.
Abstract: Radiation-induced embrittlement of bainitic steels is the lifetime limiting factor of reactor pressure vessels in existing nuclear light water reactors. The primary mechanism of embrittlement is the obstruction of dislocation motion produced by nanometric defect structures that develop in the bulk of the material due to irradiation. In view of improving the predictive capability of existing models it is necessary to understand better the mechanisms leading to the formation of these defects, amongst which the so-called "late blooming phases". In this work we study the stability of the latter by means of density functional theory (DFT) calculations and Monte Carlo simulations based on a here developed quaternary FeCuNiMn interatomic potential. The potential is based on extensive DFT and experimental data. The reference DFT data on solute–solute interaction reveal that, while Mn–Ni pairs and triplets are unstable, larger clusters are kept together by attractive binding energy. The NiMnCu synergy is found to increase the temperature range of stability of solute atom precipitates in Fe significantly as compared to binary FeNi and FeMn alloys. This allows for thermodynamically stable phases close to reactor temperature, the range of stability being, however, very sensitive to composition.

EAM tabulated functions (2013--Bonny-G--Fe-Cu-Ni-Mn--table--ipr1)
Notes: These files were provided by Giovanni Bonny on October 31, 2023.
Fe F(ρ) F_Fe.spt
Cu F(ρ) F_Cu.spt
Ni F(ρ) F_Ni.spt
Mn F(ρ) F_Mn.spt
Fe ρ(r) rhoFe.spt
Cu ρ(r) rhoCu.spt
Ni ρ(r) rhoNi.spt
Mn ρ(r) rhoMn.spt
Fe φ(r) pFeFe.spt
Cu φ(r) pCuCu.spt
Ni φ(r) pNiNi.spt
Mn φ(r) pMnMn.spt
Fe-Cu φ(r) pFeCu.spt
Fe-Ni φ(r) pFeNi.spt
Fe-Mn φ(r) pFeMn.spt
Cu-Ni φ(r) pCuNi.spt
Cu-Mn φ(r) pCuMn.spt
Ni-Mn φ(r) pNiMn.spt

LAMMPS pair_style eam/alloy (2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1)
See Computed Properties
Notes: These files were provided by Giovanni Bonny on October 31, 2023.
Date Created: October 5, 2010 | Last updated: October 31, 2023