Author(s)

Kuankuan Chen, Meng Hu, Chunmei Li, Guannan Li, Zhiqian Chen^*

Faculty of Materials and Energy, Southwest University, Chongqing, China.

This work is devoted to investigate the elasticity, anisotropy, plastic properties, and thermal conductivity of PdSnYb, PdSn₂Yb and Heusler alloy Pd₂SnYb via employing the first-principles. The magnetic properties of Pd₂SnYb, PdSnYb and PdSn₂Yb 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, PdSn₂Yb, and Pd₂SnYb. 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.

First-Principles, Pd-Based Alloys, Elasticity, Thermal Conductivity, Anisotropy

Chen, K. , Hu, M. , Li, C. , Li, G. and Chen, Z. (2017) The Properties of Elasticity, Thermology, and Anisotropy in Pd-Based Alloys. Journal of Materials Science and Chemical Engineering, 5, 17-34. doi: 10.4236/msce.2017.53002.