Thermodynamic properties of Laves phases in the Mg-Al-Ca system at finite temperature from first-principles

► Structural, vibrational, and thermodynamic properties are studied on A2B type Laves phases with C14, C15, and C36 structures in the Mg-Al-Ca system. ► Both phonon and Debye-Grüneisen models are applied to predict the stable structure in A2B type Laves phase. ► C14-Mg2Ca has weaker bonds with respect to C15-Al2Ca. ► While for the nonstable phase, the properties are predicted by both Debye-Grüneisen and Debye-Wang models.