Monte Carlo Simulations of Precipitation Under Irradiation

  • Charlotte S. Becquart
  • Frédéric Soisson
Living reference work entry


A tomistic kinetic Monte Carlo (AKMC) is a powerful technique to study the microstructural and microchemical evolution of alloys controlled by diffusion processes. AKMC simulations are thus ideal tools to study precipitation, under irradiation and during thermal aging. In this chapter, we briefly present the method, underlining the different hypotheses usually made in the studies which have been done so far and the increasing contribution of density functional theory (DFT) calculations. We then proceed to present several simulations of the first stages of precipitation that can be quantitatively compared with experimental studies, in order to show the complexity introduced by the irradiation. We move to the mesoscale and introduce event kinetic Monte Carlo (EKMC) and object kinetic Monte Carlo (OKMC) methods which until now have mostly dealt with point defect cluster distributions in pure metals or “gray alloys” and were thus not really appropriate to study precipitation. However, they can be coupled with AKMC to speed up the calculations and recent developments take into account solute atoms more explicitly. We expose then recent advances that relieve some of the simplifying assumptions of standard AKMC models and conclude with a few challenging issues that we feel need to be addressed to predict correctly the behavior of alloys under irradiation but have been barely introduced in the models.


Kinetic Monte Carlo Kinetics of precipitation Irradiation effects Atomistic simulations 



Autonomous basin climbing


Atomic kinetic Monte Carlo


Artificial neural network


Basin auto-constructing mean rate method


Copper-rich precipitates


Density functional theory


Event kinetic Monte Carlo


High-strength low-alloy


Kinetic Monte Carlo


Nudged elastic band


Oxide dispersion strengthened


Object kinetic Monte Carlo


Protective domain


Radiation-induced precipitation


Radiation-induced segregation


Reactor pressure vessel


Self-interstitial atom


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© Springer Nature Singapore Pte Ltd. 2018

Authors and Affiliations

  1. 1.CNRS, INRA, ENSCL, UMR 8207, UMET, Unité Matériaux et TransformationsUniversity of LilleLilleFrance
  2. 2.DEN-Service de Recherches de Métallurgie Physique, CEAUniversité Paris-SaclayGif-sur-YvetteFrance

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