|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Atomistic Modeling of Radiation Damage over Long Timescales
||Laurent K Beland, Yuri N Osetsky, German D. Samolyuk, Roger E Stoller
|On-Site Speaker (Planned)
||Laurent K Beland
Molecular dynamics (MD) is routinely used to simulate primary damage formation in materials under ion and neutron irradiation. MD can predict the nature of defects formed by cascades over short timescales, but the evolution of these defects takes place over timescales that well exceed microseconds.
The kinetic Activation Relaxation Technique, a variation on adaptive Monte Carlo, is modified to tackle this problem. Technical aspects of the algorithm, including the choice of saddle-search method and the use of active volumes, are discussed. Figure cases where handling the elastic interactions between defects plays a crucial role are presented. Aging of realistic cascade damage in Ni and Ni-alloys, and the diffusion of a broad distribution of defect clusters in these materials are examined.
The work was supported as part of the “Energy Dissipation to Defect Evolution”, an Energy Frontier Research Center funded by the U.S. DOE, Office of Science.
||Planned: A print-only volume