The mechanic and lattice dynamical properties on stability of REMg (RE=Dy, Ho, Er) alloys

Abstract

In this study, the the comprehensive investigation to structural, electronic, elastic, lattice dynamical properties of rare earth magnesium compounds REMg (RE= Dy, Ho, Er) were carried out using the density functional theory implemented in the projector-augmented wave (PAW) method. The calculated structural parameter in CsCl (B2) phase accords with experimental results. The elastic properties were caculated in a wide range of pressure (0-100GPa) for REMg (RE= Dy, Ho, Er). The calculated electronic band structure showed that these alloys have metallic character. The phonon dispersion curves and density of states (DOS) of REMg (RE= Dy, Ho, Er) which have not been calculated and measured yet, were also computed in CsCl phase using small displacement theory and found dynamically stable.