TY - JOUR
T1 - On the migration and trapping of single self-interstitial atoms in dilute and concentrated Fe–Cr alloys: Atomistic study and comparison with resistivity recovery experiments
AU - Terentyev, Dmitry
AU - Olsson, P.
AU - Klaver, T.P.C.
AU - Malerba, Lorenzo
A2 - Chaouadi, Rachid
N1 - Score = 10
PY - 2008/3/1
Y1 - 2008/3/1
N2 - Atomistic simulations have been used to characterize the mobility of single self interstitial atoms (SIAs)
in Fe–Cr alloys of different compositions. Density functional theory (DFT) results concerning the interaction
energies between an SIA and Cr atoms in different configurations and relative positions have been
extended to concentrated alloys by using an empirical potential (EP). This EP, fitted to a set of DFT data
so as to provide a correct heat of mixing and point defect features, has been further validated. Static calculations
using the EP allowed the existence of configuration traps for SIAs to be identified and their
strength and concentration to be assessed. Dynamic simulations were used to estimate the diffusion coef-
ficient of the SIA, as well as to characterize the primary damage state after low-temperature electron irradiation
(1–5 MeV), in Fe–Cr alloys of different Cr content. The results correlate with available
experimental data and provide a qualitative and partially also quantitative explanation for the observed
differences in the resistivity recovery stages in diluted and concentrated Fe–Cr alloys of different
composition.
AB - Atomistic simulations have been used to characterize the mobility of single self interstitial atoms (SIAs)
in Fe–Cr alloys of different compositions. Density functional theory (DFT) results concerning the interaction
energies between an SIA and Cr atoms in different configurations and relative positions have been
extended to concentrated alloys by using an empirical potential (EP). This EP, fitted to a set of DFT data
so as to provide a correct heat of mixing and point defect features, has been further validated. Static calculations
using the EP allowed the existence of configuration traps for SIAs to be identified and their
strength and concentration to be assessed. Dynamic simulations were used to estimate the diffusion coef-
ficient of the SIA, as well as to characterize the primary damage state after low-temperature electron irradiation
(1–5 MeV), in Fe–Cr alloys of different Cr content. The results correlate with available
experimental data and provide a qualitative and partially also quantitative explanation for the observed
differences in the resistivity recovery stages in diluted and concentrated Fe–Cr alloys of different
composition.
KW - Ferritic alloys Interstitial migration Diffusion Multiscale modelling
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_92630
UR - http://knowledgecentre.sckcen.be/so2/bibref/5312
U2 - 10.1016/j.commatsci.2008.03.013
DO - 10.1016/j.commatsci.2008.03.013
M3 - Article
SN - 0927-0256
VL - 43
SP - 1183
EP - 1192
JO - Computational Materials Science
JF - Computational Materials Science
IS - 4
ER -