The Properties of Elasticity, Thermology, and Anisotropy in Pd-Based Alloys

• 作者: Chunmei Li Guannan Li Kuankuan Chen Meng Hu Zhiqian Chen
• 来源期刊: 材料科学与化学工程(英文)
• 学科: 数学
• 关键词: First-Principles Pd-Based ALLOYS ELASTICITY Thermal Conductivity ANISOTROPY
• 年，卷（期）: 2017,（3）
• 页码范围: 17-34
• 页数: 18页
• 分类号: O1

摘要

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.