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

Authors : Yasemin ÇİFTÇİ, Belgin KOÇAK

Pages : 761-769

View : 20 | Download : 13

Publication Date : 2014-06-27

Article Type : Research Paper

Abstract :In this study, the the comprehensive investigation to structural, electronic, elastic, lattice  dynamical properties of rare earth magnesium compounds REMg insert ignore into journalissuearticles values(RE= Dy, Ho, Er); were carried out using the density functional theory implemented in the projector-augmented wave insert ignore into journalissuearticles values(PAW); method. The calculated structural parameter in CsCl insert ignore into journalissuearticles values(B2); phase accords with experimental results. The elastic properties were caculated in a wide range of pressure insert ignore into journalissuearticles values(0-100GPa); for REMg insert ignore into journalissuearticles values(RE= Dy, Ho, Er);. The calculated electronic band structure showed that these alloys have metallic character. The phonon dispersion curves and density of states insert ignore into journalissuearticles values(DOS); of REMg insert ignore into journalissuearticles values(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.
Keywords : magnesium alloys, mechanical properties, electronic structure, phonon