Structural, electronic and mechanical properties of C14-Mg2RE (RE = Eu, Er, Tm, Yb and Lu) Laves phases: A DFT study

摘要: Abstract The Pseudo-Potential Density Functional Theory (PP-DFT) method is applied to investigate the structural, electronic and mechanical properties of C14-Mg2RE Laves phases, with RE being Eu, Er, Tm, Yb Lu. predicted cell parameter c/a ratio each compound are in good agreement experimental theoretical results. Moreover, studied alloys exhibit a metallic character, which attributed presence Mg atoms C14 phase. Also, formation found be controlled by hybridisation between p states RE-d f states. From property analysis, mechanically stable. Mg2Lu exhibits higher ductility, while Mg2Er smallest one. Finally, Mg2Yb more anisotropic than other phases.