|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Materials Science and Engineering for Nuclear Energy
||Density Functional Theory Simulations of Clusters in Reactor Pressure Vessel Steels
||Thomas Whiting, Daniel J. M. King, Patrick A. Burr, Mark R. Wenman
|On-Site Speaker (Planned)
A reduction in toughness of reactor pressure vessel steels is partially attributed to clusters of solutes containing Mn, Ni, Cu and Si. The study of the association of the solute clusters with voids and dislocation loops is key to a better understanding of the stability behaviour of these clusters. Using a combination of density functional theory and kinetic Monte Carlo, simulations have been done to examine the mechanisms that drive cluster formation. Calculations have been performed to look at whether a vacancy driven mechanism is likely to drive the clustering of Si atoms, in particular, (due to the strong Si-vacancy binding of 0.33 eV at first nearest neighbour). In this study there has been emphasis on clustering of Si-vacancy defects in a mixture of different strain fields, including tri-axial strains as well as uniaxial and hydrostatic.
||Planned: Supplemental Proceedings volume