TY - JOUR
T1 - Correlated recombination and annealing of point defects in dilute and concentrated Fe-Cr alloys
AU - Terentyev, Dmitry
AU - Castin, Nicolas
AU - Ortiz, C.J.
A2 - Konstantinovic, Milan
N1 - Score = 10
PY - 2012/11/1
Y1 - 2012/11/1
N2 - In this work, we present a comprehensive combined modelling approach to study the
annealing of lattice defects in dilute and concentrated metallic alloys. The developed approach
consists in the combination of molecular dynamics, atomistic kinetic Monte Carlo (AKMC)
and mean field rate theory methods, linked at appropriate time and space scales. For the first
time, the AKMC tool has been designed to model the evolution of point defects (both
vacancies and self-interstitial atoms) in random concentrated alloys, taking into account the
influence of lattice distortion on the local migration energy barrier due to the mutual
interaction of point defects and solutes. Good accuracy and outstanding speed of calculations
has been achieved by introducing the artificial neural network regression as an engine of the
AKMC applied to calculate migration barriers for mobile defects. The developed method was
applied to study correlated recombination in bcc Fe and random Fe–Cr alloys, aiming at the
reproduction of a set of experimental studies after electron irradiation. The obtained results
agree well with the available experimental data, implying that the developed modelling
procedure correctly captures the undergoing physical process.
AB - In this work, we present a comprehensive combined modelling approach to study the
annealing of lattice defects in dilute and concentrated metallic alloys. The developed approach
consists in the combination of molecular dynamics, atomistic kinetic Monte Carlo (AKMC)
and mean field rate theory methods, linked at appropriate time and space scales. For the first
time, the AKMC tool has been designed to model the evolution of point defects (both
vacancies and self-interstitial atoms) in random concentrated alloys, taking into account the
influence of lattice distortion on the local migration energy barrier due to the mutual
interaction of point defects and solutes. Good accuracy and outstanding speed of calculations
has been achieved by introducing the artificial neural network regression as an engine of the
AKMC applied to calculate migration barriers for mobile defects. The developed method was
applied to study correlated recombination in bcc Fe and random Fe–Cr alloys, aiming at the
reproduction of a set of experimental studies after electron irradiation. The obtained results
agree well with the available experimental data, implying that the developed modelling
procedure correctly captures the undergoing physical process.
KW - Fe-Cr
KW - radiation defects
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_125654
UR - http://knowledgecentre.sckcen.be/so2/bibref/9676
U2 - 10.1088/0953-8984/24/47/475404
DO - 10.1088/0953-8984/24/47/475404
M3 - Article
SN - 0953-8984
VL - 24
SP - 475404
EP - 475404
JO - Journal of Physics: Condensed Matter
JF - Journal of Physics: Condensed Matter
IS - 47
ER -