|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Mechanical Behavior at the Nanoscale III
||Ab Initio Modeling of Dislocation Core Properties in BCC and HCP Metals
||David Rodney, Lucile Dezerald, Emmanuel Clouet, Nermine Chaari, Lisa Ventelon, François Willaime
|On-Site Speaker (Planned)
The modeling of dislocations and their mobility using ab initio density functional theory calculations has made tremendous progress these past few years. In this talk, we will review some of these advances in body centered cubic (BCC) and hexagonal close packed (HCP) metals. In particular, we will discuss in BCC transition metals our new understanding of the screw dislocation two-dimensional Peierls potential and its close connection to the well-known deviations from Schmid law. In HCP metals, we will show how DFT calculations identified stable and metastable cores for the <a> screw dislocation, how these cores are related to pyramidal secondary slip and and how an inversion of their stability between Zr and Ti explains the profoundly different plastic behaviors exhibited by these metals.
||Planned: A print-only volume