2021/04/30 by Keyvan Ferasat, Thomas D. Swinburne, Peyman Saidi +3 · 7 citations
Engineering · Materials Science · Mathematics · Physics and Astronomy · #Computer science #Diffusion #Field (mathematics) #Fusion materials and technologies #High-Temperature Coating Behaviors #Kinetics #Materials science #Mathematics #Nuclear Materials and Properties #Order (exchange) #Physics #Thermodynamics #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.mtla.2021.101180
published in Materialia 19, 101180 (Elsevier BV)
openalex created_date 2021/05/10 · openalex publication_date 2021/08/04 · arxiv created 2021/08/30 · arxiv updated 2021/08/31 · openalex updated_date 2026/08/06
Neutron irradiation tends to promote disorder in ordered alloys through the action of the thermal spikes that it generates, while simultaneously introducing point defects and defect clusters. As they migrate, these point defects will promote reordering of the alloys, acting against irradiation-induced disordering. In this study, classical molecular dynamics and a highly parallel accelerated sampling method are used to study the reordering kinetics of Ni3Al under the diffusion of self-interstitial atoms (SIA). By monitoring the order parameter and potential energy from atomistic simulations, we show that the SIA acts as a reordering agent in Ni3Al. A mean-field rate theory model of the interstitialcy-based reordering kinetics is introduced, which reproduces simulation data and predicts reordering at temperatures as low as 500 K.