|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Magnesium Technology 2017
||I-32: First Principles Modeling of <c+a> Dislocations in an Mg-Y Alloys
|On-Site Speaker (Planned)
Room temperature ductility of magnesium can be improved significantly through alloying with yttrium. The addition of the solute improves ductility by activating non-basal slip modes, namely dislocations with a <c+a> burger’s vectors. Using atomistic modeling, we examine the behavior of edge <c+a> dislocations in magnesium with the addition of yttrium solutes at various points around the dislocation, and use a solute strengthening model to determine the effect these additions have on the strength of the material. We show that the shape of the dislocation core and the separation of the partial dislocations change with the addition of solute atoms. Next we determine the change in strength of the material based on the interaction energy between each solute atom position and the dislocation. The interaction energies close to the core are determined using density function theory (DFT), while the interaction energies outside of the immediate core are approximated with linear elasticity.