|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Frontiers in Solidification: An MPMD Symposium in Honor of Michel Rappaz
||Influence of Icosahedral Ordering in the Liquid on Nucleation of a Solid: Atomistic Simulation Investigations
||Jun Ding, Mark Asta, Jeffrey J. Hoyt
|On-Site Speaker (Planned)
Recent experimental investigations have shown dramatic effects of small solute additions on crystallization in Al and Au based alloys. These effects have been attributed to the formation of icosahedral order in the liquid state, induced by solute additions. In this work we investigate this phenomenon employing ab-initio and classical molecular dynamics (MD) simulations. The ab-initio MD focuses on the analysis of the effect of Cr additions on the structure of liquid Al. The insights from these simulations are used to design large-scale classical MD simulations of crystal nucleation from undercooled liquid Al. The simulations show several interesting phenomena arising solely from short-range ordering alone including the promotion of twin boundary formation. The results will be discussed in the context of experimental results obtained by Professor Rappaz for Al(Cr) alloys.