TITLE:
The Properties of Elasticity, Thermology, and Anisotropy in Pd-Based Alloys
AUTHORS:
Kuankuan Chen, Meng Hu, Chunmei Li, Guannan Li, Zhiqian Chen
KEYWORDS:
First-Principles, Pd-Based Alloys, Elasticity, Thermal Conductivity, Anisotropy
JOURNAL NAME:
Journal of Materials Science and Chemical Engineering,
Vol.5 No.3,
March
31,
2017
ABSTRACT: 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.