Materials Transactions Online

Materials Transactions, Vol.59 No.06 (2018) pp.890-896
© 2018 The Japan Institute of Metals and Materials

Thermodynamic Stability of Mg-Based Laves Phases

Shoya Kawano1, Satoshi Iikubo1 and Hiroshi Ohtani2

1Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, Kitakyushu 808-0196, Japan
2Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan

To investigate the stability of various Mg-based Laves phases, the formation enthalpy and phonon dispersion were obtained by first-principles calculation. The calculated formation enthalpy and phonon dispersion indicate that MgX2 (X = Al, Co, Ni, Cu, Zn) and Mg2X (X = Ca, Sr, Y, Ba, La) are stable both statically and dynamically. These results are consistent with the experimental results except for MgAl2 and Mg2La. These compounds are considered to be in a metastable state in each binary system. We also used the cluster expansion method to examine the possibility of adding a third element to MgZn2. Our theoretical investigations suggest attractive interaction between Zn and a third element such as Ag, Ca, and Zr in the MgZn2 lattice. However, Ca and Zr replace a small amount of Zn in MgZn2 owing to the instability of MgCa2 and MgZr2, in agreement with the experimental result. Furthermore, it is suggested that Zr becomes stable at the Mg site in the MgZn2 lattice owing to the stability of ZrZn2.

[doi:10.2320/matertrans.M2018079]

(Received 2018/03/05; Accepted 2018/04/09; Published 2018/05/25)

Keywords: first-principles calculations, magnesium alloy, Laves phase, precipitation, solid solution

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