Modeling Microstructure and Irradiation Effects

C. Becquart (1, 2) , C. Domain (3, 1)

1 EM2VM - Etude et Modélisation des Mécanismes de Vieillissement des Matériaux
2 UMET - Unité Matériaux et Transformations - UMR 8207
3 EDF R&D MMC - Matériaux et Mécanique des Composants

This article gives an overview of the strategy followed nowadays to model the evolution of metallic alloy microstructures under irradiation. For this purpose, multiscale approaches are very often used, which rely on modeling techniques appropriate to each time and space scale. The main methods used are ab-initio calculations, classical molecular dynamics (MD), kinetic Monte Carlo (KMC), mean field rate theory (MFRT), and dislocation dynamics (DD). These methods are briefly presented along with some of their typical uses and main drawbacks. Some examples are provided of the typical information obtained with each of the techniques.

Mots clés: KINETIC MONTE-CARLO; MOLECULAR-DYNAMICS SIMULATION; ENERGY DISPLACEMENT CASCADES; AB-INITIO CALCULATIONS; POINT-DEFECT CLUSTERS; DISLOCATION-OBSTACLE INTERACTIONS; RADIATION-DAMAGE ACCUMULATION; STACKING-FAULT TETRAHEDRA; ATOMIC-SCALE SIMULATION; HELIUM-VACANCY CLUSTERS

Domaines: Sciences de l'ingénieur [physics]; Sciences de l'ingénieur [physics]; Matériaux

C. Becquart, C. Domain. Modeling Microstructure and Irradiation Effects. Metallurgical and Materials Transactions A, 2011, 42 (4), pp.852 - 870. ⟨10.1007/s11661-010-0460-7⟩. ⟨hal-01828100⟩