|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Non-equilibrium Features of Grain Boundaries
||Atomic-scale Study of Twin Growth in Zirconium
||Olivier MacKain, Emmanuel Clouet, David Rodney
|On-Site Speaker (Planned)
We consider here the mechanisms of twin growth in zirconium using atomistic simulations based on either an EAM potential or ab initio calculations. The four known twinning systems are modeled. We first study the perfect twin boundaries, showing that the EAM potential predicts twin structures and relative energies in agreement with the ab initio calculations. We then focus on the disconnections, i.e. the twinning dislocations responsible for twin growth. Considering the different disconnections possible for each twinning system, we calculate their formation and migration energies using the NEB method. The elastic interactions between the defects and their periodic images are computed using linear inhomogeneous anisotropic elasticity, to extract disconnection core energies. This information is used to develop a kinetic model of twin growth and study the competition between the growth modes under various stress states.
||Planned: Supplemental Proceedings volume