Structural, electronic and elastic properties of the Laves phases WFe2, MoFe2, WCr2 and MoCr2 from first-principles

• An exchange of electrons occurs between Fe (Cr) and W/Mo atoms.
• The bonding force of A–A is greater than that of A–B in C-14 AB2 type Laves phases.
• These laves phases have high melting points with the order: WFe2>MoFe2>WCr2>MoCr2.

A theoretical analysis of the phase stability, electronic and mechanical properties, and Debye temperatures of the C14-type Laves phases (WFe2, MoFe2, WCr2 and MoCr2) has been presented from density functional theory. The phase stability follows the order: WFe2>MoFe2>WCr2>MoCr2. An exchange of electrons takes place between Fe and W/Mo atoms, and there is also electron transfer between Cr and W/Mo. The W–W and Mo–Mo bonds are of the valence character, while the Fe–W/Mo and Cr–W/Mo bonds are of ionic character. The bonding force of A–A is greater than that of A–B in C-14 AB2 type Laves phases (WFe2, MoFe2, WCr2 and MoCr2). The ductility of MoCr2 is higher than others. The hardness of WFe2 (14.1 GPa) is the highest, and the hardness of MoCr2 is the lowest. The incompressibility for these laves phases along c-axis is larger than that along a-axis. The Debye temperature (θD) of MoFe2 is 619 K, which is the highest in those phases. These laves phases also have high melting points, which follows the order: WFe2>MoFe2>WCr2>MoCr2.

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