This work is devoted to investigate the elasticity, anisotropy, plastic properties, and thermal conductivity of PdSnYb, PdSn 2 Yb and Heusler alloy Pd 2 SnYb via employing the first-principles. The magnetic properties of Pd 2 SnYb, PdSnYb and PdSn 2 Yb are obtained by the geometry optimization combining with spin polarization. And the stability of these three kinds of materials is ensured by comparing with the enthalpy of formation and binding energy. The Fermi energy has same trend with stability. The details of bulk and Young’s modulus are demonstrated in 3D plots, embodied the elastic anisotropies of PdSnYb, PdSn 2 Yb, and Pd 2 SnYb. The calculations of plastic properties are also anisotropic. And the minimum thermal conductivities are small enough for these three materials to be used as thermal barrier coatings.
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