TY - JOUR
T1 - Simulation of thermal ageing and radiation damage in Fe–Cr
AU - Wallenius, Janne
AU - Olsson, Pär
AU - Malerba, Lorenzo
AU - Terentyev, Dmitry
A2 - Van Dyck, Steven
A2 - Lucon, Enrico
N1 - Score = 10
PY - 2007/2
Y1 - 2007/2
N2 - In recent years substantial progress has been made in the field of multi-scale modelling of radiation damage Fe–Cr alloy. Ab initio
calculations have provided a description of point-defect properties for a large number of defect configurations. Empirical potentials for
the alloy of EAM and 2nd moment tight binding type have been constructed that reproduce these formation energies, as well as the
anomalous shift in sign of mixing enthalpy at a Cr concentration of about 10%. Applying the potentials in simulation of interstitial cluster
transport, it has been found that cluster diffusion coefficients have shallow minima corresponding to experimentally measured minima
in swelling rates of Fe–Cr alloys. Kinetic Monte Carlo simulation of thermal ageing further show that these potentials correctly reproduce
the formation modes of the alpha-prime phase for Cr concentrations above 9%. The present paper is a review of methods used and
results achieved within the last couple of years.
AB - In recent years substantial progress has been made in the field of multi-scale modelling of radiation damage Fe–Cr alloy. Ab initio
calculations have provided a description of point-defect properties for a large number of defect configurations. Empirical potentials for
the alloy of EAM and 2nd moment tight binding type have been constructed that reproduce these formation energies, as well as the
anomalous shift in sign of mixing enthalpy at a Cr concentration of about 10%. Applying the potentials in simulation of interstitial cluster
transport, it has been found that cluster diffusion coefficients have shallow minima corresponding to experimentally measured minima
in swelling rates of Fe–Cr alloys. Kinetic Monte Carlo simulation of thermal ageing further show that these potentials correctly reproduce
the formation modes of the alpha-prime phase for Cr concentrations above 9%. The present paper is a review of methods used and
results achieved within the last couple of years.
KW - Multi-scale modelling
KW - Radiation damage
KW - Fe–Cr
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_78060
UR - http://knowledgecentre.sckcen.be/so2/bibref/4144
U2 - 10.1016/j.nimb.2006.11.063
DO - 10.1016/j.nimb.2006.11.063
M3 - Article
VL - 255
SP - 68
EP - 74
JO - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
SN - 0168-583X
IS - 1
ER -