TY - JOUR
T1 - Comparison of algorithms for multiscale modelling of radiation damage in Fe–Cu alloys
AU - Malerba, Lorenzo
AU - Becquart, Charlotte S.
AU - Hou, Marc
AU - Domain, Christophe
A2 - Al Mazouzi, Abderrahim
N1 - Score = 10
PY - 2005/3
Y1 - 2005/3
N2 - A key issue for the simulation of radiation effects in reactor pressure vessel (RPV)
steels is the kinetics of formation of Cu–vacancy complexes (Cu–VC) in a ferritic
matrix, starting from displacement cascade debris. In the present work the
evolution of molecular dynamics (MD) and corresponding binary collision
approximation (BCA) displacement cascades has been studied using two
different kinetic Monte Carlo (KMC) techniques in Fe–0.2% Cu. This exercise
allows an assessment of the cascade debris features that are likely to influence
their long-term evolution in interaction with the solute atoms, as well as the
differences between simulation techniques. The results show that, at the current
level of approximation of KMC methods, the use of BCA as damage input
in KMC simulations does not introduce major biases, the difference with
respect to the use of an MD source being a second-order effect. This justifies
the use of BCA cascade debris as input damage for KMC parametric studies
of Cu precipitation in Fe under irradiation, with a view to increasing the
statistical representativity of the results. The main open question remains the
mobility and dissociation rate of small Cu–VC, as described with different
KMC techniques.
AB - A key issue for the simulation of radiation effects in reactor pressure vessel (RPV)
steels is the kinetics of formation of Cu–vacancy complexes (Cu–VC) in a ferritic
matrix, starting from displacement cascade debris. In the present work the
evolution of molecular dynamics (MD) and corresponding binary collision
approximation (BCA) displacement cascades has been studied using two
different kinetic Monte Carlo (KMC) techniques in Fe–0.2% Cu. This exercise
allows an assessment of the cascade debris features that are likely to influence
their long-term evolution in interaction with the solute atoms, as well as the
differences between simulation techniques. The results show that, at the current
level of approximation of KMC methods, the use of BCA as damage input
in KMC simulations does not introduce major biases, the difference with
respect to the use of an MD source being a second-order effect. This justifies
the use of BCA cascade debris as input damage for KMC parametric studies
of Cu precipitation in Fe under irradiation, with a view to increasing the
statistical representativity of the results. The main open question remains the
mobility and dissociation rate of small Cu–VC, as described with different
KMC techniques.
KW - computer simulation
KW - Fe-Cu alloys
KW - radiation damage
KW - kinetic Monte Carlo
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_27171
UR - http://knowledgecentre.sckcen.be/so2/bibref/3069
M3 - Article
SN - 1478-6435
VL - 85
SP - 417
EP - 428
JO - Philosophical Magazine
JF - Philosophical Magazine
IS - 4-7
ER -