Modeling the long-term evolution of the primary damage in ferritic alloys using coarse-grained methods

Atomistic Kinetic Monte Carlo studies of microchemical evolutions driven by diffusion processes under irradiation

“…They are then in principle more realistic (and more time consuming) than other simulation techniques that only consider some predefined ''objects" (solute atoms or defects, and their clusters), such as rate theory or cluster dynamics, Event KMC and Object KMC (see Ref. [3]). In particular, AKMC techniques are the only ones capable of tracing as correctly as possible the microchemical evolution of the system, irrespective of the concentration of solute elements.…”

Influence of the picosecond defect distribution on damage accumulation in irradiatedα-Fe

“…25 The KMC algorithm applied to radiation damage has been explained in detail in several publications. 10,26 Briefly, the KMC method is based on the residence time algorithm 27 and follows the evolution in time of a set of objects given their rates to perform different actions. In our case, the objects are defects (vacancies and self-interstitials of different sizes) and the actions are defect migration or dissociation (association) of a defect from (to) a cluster of defects.…”

Quasi-atomistic modeling of the microstructure evolution in binary alloys and its application to the FeCr case

“…In that case, E 0 mix ðxÞ in Eq. (19) denotes the partial derivative of E mix ðx; TÞ with respect to x for the given T. E mix ðx; 0Þ has been calculated by different authors using ab-initio techniques [31][32][33][34], as shown in Fig. 2. …”

“…From these many techniques, kinetic Monte Carlo (KMC) methods, based either on event (EKMC) [2], atomistic (AKMC) [9,15] or object (OKMC) [16][17][18] algorithms, have been proposed [19]. Several studies have successfully shown the possibility to reproduce the Fe-Cr phase separation using AKMC [9,20,15] but, given the improved performance in computation time and memory consumption, quasi-atomistic models are desirable to overcome the limitations of AKMC models.…”