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

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.

Keywords:

magnesium alloys, mechanical properties electronic structure, phonon,

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Gazi University Journal of Science-Cover

Yayın Aralığı: Yılda 4 Sayı
Başlangıç: 1988
Yayıncı: Gazi Üniversitesi, Fen Bilimleri Enstitüsü

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