TY - JOUR
T1 - The hardening of iron–chromium alloys under thermal ageing: An atomistic study
AU - Bonny, Giovanni
AU - Terentyev, Dmitry
AU - Malerba, Lorenzo
A2 - Lucon, Enrico
N1 - Score = 10
PY - 2009/3/31
Y1 - 2009/3/31
N2 - In this work an atomistic multi-scale modelling approach is applied to study: (i) the kinetics of phase separation during thermal ageing of binary Fe–Cr alloys and (ii) the interaction of dislocations with Cr-rich precipitates. The studies were performed varying the Cr content in the range of 12–18 at.% Cr and at temperatures from 600 to 900 K, which is within the miscibility gap where phase separation occurs. Thermal ageing was simulated using atomistic kinetic Monte Carlo techniques while the interaction of a dislocation with Cr-rich precipitates was studied by molecular dynamics. In both cases the description of atomic interactions was provided by the same semi-empirical interatomic potential, partially fitted to available ab initio data. Both studies are combined to analyse the hardening of Fe–Cr alloys during thermal ageing.
AB - In this work an atomistic multi-scale modelling approach is applied to study: (i) the kinetics of phase separation during thermal ageing of binary Fe–Cr alloys and (ii) the interaction of dislocations with Cr-rich precipitates. The studies were performed varying the Cr content in the range of 12–18 at.% Cr and at temperatures from 600 to 900 K, which is within the miscibility gap where phase separation occurs. Thermal ageing was simulated using atomistic kinetic Monte Carlo techniques while the interaction of a dislocation with Cr-rich precipitates was studied by molecular dynamics. In both cases the description of atomic interactions was provided by the same semi-empirical interatomic potential, partially fitted to available ab initio data. Both studies are combined to analyse the hardening of Fe–Cr alloys during thermal ageing.
KW - Atomistic simulations
KW - Fe-Cr
KW - Precipitation
KW - Hardening
KW - Thermal ageing
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_96071
UR - http://knowledgecentre.sckcen.be/so2/bibref/5691
U2 - 10.1016/j.jnucmat.2008.12.002
DO - 10.1016/j.jnucmat.2008.12.002
M3 - Article
SN - 0022-3115
VL - 385
SP - 278
EP - 283
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 2
T2 - E-MRS 2008 Spring Meeting
Y2 - 26 May 2008 through 30 May 2008
ER -