Handbook of Materials Modeling pp 1-20 | Cite as
Atomistic Kinetic Monte Carlo and Solute Effects
Abstract
The atomistic approach of the kinetic Monte Carlo methods allows one to explicitly take into account solute atoms. In this chapter, we present and discuss the different pathways available at this point to go behind nearest neighbor pair interaction for binary alloys on rigid lattices as well as their perspectives. Different strategies to treat complex alloys with several solutes with improved cohesive models are exposed and illustrated as well as the modeling of self-interstitial diffusion under irradiation and its complexity compared to vacancy diffusion.
Abbreviations
- AKMC
Atomic kinetic Monte Carlo
- BKL
Bortz, Kalos, and Lebowitz
- CE
Cluster expansion
- DFT
Density functional theory
- FIA
Foreign interstitial atom
- FISE
Final initial system energy
- GAP
Gaussian approximation potential
- KMC
Kinetic Monte Carlo
- KRA
Kinetically resolved activation
- LAE
Local atomic environment
- NEB
Nudged elastic band
- PD
Point defect
- RPV
Reactor pressure vessel
- RTA
Residence time algorithm
- SFT
Stacking fault tetrahedra
- SIA
Self interstitial atom
- SNAP
Spectral neighbor analysis potential
Notes
Acknowledgments
This work is part of the EM2VM laboratory. It has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euroatom research and training program 2014–2018 under Grant Agreement No. 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission and the Commission is not responsible for any use that may be made of the information it contains. Further funding from the Euratom research and training program 2014–2018 under Grant Agreement No 661913 (Soteria) is acknowledged. This work contributes also to the Joint Programme on Nuclear Materials (JPNM) of the European Energy Research Alliance (EERA).
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