AB InItIo Study of C14 LAveS phASeS In fe-BASed SySteMS

  • M. Šoba
  • Published 2013
Structural properties and energetics of Fe-based C14 Laves phases at various compositions (i.e. Fe2Fe, Fe2X, X2Fe, X2X, where X stands for Si, Cr, Mo, W, Ta) were investigated using the pseudopotential VASP (Vienna Ab initio Simulation Package) code employing the PAW-PBE (Projector Augmented Wave Perdew-Burke-Ernzerhof) pseudopotentials. Full relaxation was… CONTINUE READING