|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||2018 Technical Division Student Poster Competition
||SPU-4: A Computational Study of Phase Evolution and Stability in Multi-Rare Earth Mg-Alloys
||Adam Shaw, Gregory Pomrehn, Aurora Pribram-Jones, Kevin Laws, Lori Bassman
|On-Site Speaker (Planned)
When alloyed with rare earth (RE) elements, magnesium-based metals can show enhanced ductility or strengthening while maintaining a low mass density, making them particularly interesting for the automotive and aerospace industries. Determining the phase behavior of various Mg-RE alloys computationally may significantly expedite experimental materials discovery. To this end, zero-temperature ab initio energetics are calculated for Mg-(Sc,Y,La,Ce,Gd,Er) alloys. Finite-temperature thermodynamic behavior is computed from a lattice cluster expansion model and subsequent Monte Carlo simulations. Significant pair and triplet correlations in the cluster expansion elucidate intrinsic energetic differences among the various alloys. The model is shown to be robust for a variety of systems across the full range of alloy compositions and is further applied to selected Mg-RE-RE ternary systems to gauge the effects of RE mixing on alloy stability, particularly at zero temperature.