Multiscale Modeling of Irradiation effects in Fusion Materials

Zbib, Hussein

Washington State University

关键词: Electronic Structure;    Hardening;    Mechanical Properties;    Alloys;    Irradiation;   

DOI  :  10.2172/850085
RP-ID  :  none
RP-ID  :  FG03-01ER54629
RP-ID  :  850085

美国|英语

来源: UNT Digital Library

【 摘 要 】

The aim of this collaborative research work was to apply predictive, physically based multiscale modeling to improve understanding of the underlying mechanisms of material changes in the fusion environment, with the ultimate objective to aid development of advanced materials. The multiscale modeling methodology involved a hierarchical approach, integrating ab initio electronic structure calculations, molecular dynamics (MD) simulations, kinetic Monte Carlo (KMC), and three dimensional dislocation dynamics (DD) simulations, over the relevant length and time scales to model the fates of defects and solutes (including hydrogen and helium) and thus, predict microstructural evolution in ferritic/martensitic and vanadium based alloys. The main task at WSU was to investigate changes in mechanical properties as a result of the production of a varied population of nanostructural features and to be obtained from three dimensional dislocation dynamics simulation (DD). The initial dislocation structure and microstructure could be obtained from electron microscopy characterization and the appropriate nanostructural features produced during irradiation are introduced from predictions of the multiscale modeling. The dislocation structure was then allowed to evolve under an applied load, taking into account all possible forces and reactions between the dislocations with the radiation induced nanostructure as well as network dislocations. In this manner, quantitative predictions of irradiation hardening would result without the use of empirical constants within the framework of dispersed barrier hardening models.