|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Mobility of Small Point Defect Clusters and Prismatic Dislocation Loops
||Jan Fikar, Roman Gröger, Robin Schäublin
|On-Site Speaker (Planned)
Point defects in materials often form clusters, which can further collapse into prismatic dislocation loops. These defects usually move easily in one direction. The mobility of such clusters and loops is very important for example in irradiated materials. Here, three independent methods are employed to study the mobility of the defects. Molecular dynamics is used to calculate the activation energy for the glide of small clusters and loops. The activation energy is verified by nudged elastic band method, which also yields the critical stress to move the cluster or loop. The critical stress is confirmed by static 0K atomistic simulation, where the cluster or loop are attracted by a free surface. The method is demonstrated in BCC iron and tungsten. Both self-interstitial and vacancy defects are taken into account. The Burgers vector of the dislocation loops is 1/2<111> or <100>.
||Planned: Supplemental Proceedings volume