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

Yıl 2014, Cilt: 27 Sayı: 2, 761 - 769, 27.06.2014

Yasemin Çiftçi , Belgin Koçak

Öz

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.

Anahtar Kelimeler

magnesium alloys, mechanical properties, electronic structure, phonon

Kaynakça

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