Site Preference and Elastic Properties of 5d Transition Metals in Ductility YAg Alloys

Abstract:

First-principles supercell calculations, which are based on density functional theory, were performed to study the site preference behavior and elastic properties of 5d (Hf-Au) transition-metal elements in B2 ductility YAg alloy. It is found that all alloying elements Hf, Ta, W, Re, Os, Ir, Pt and Au occupy the Y sub-lattice. Micro-alloying transition metals W, Re, Os, Ir and Pt decrease the lattice parameters of Y8Ag8 except Hf, Ta and Au, among which Y8Ag7Hf shows the largest variance. Furthermore, the calculated elastic constants show that Hf, Ta, W, Re, Os, Pt and Au improve the ductility of YAg alloy, and Y8Ag7Hf presents the most ductility among these alloy, while Ir transforms ductile into brittle for YAg alloy. In addition, Os alloying element increases the hardness of YAg alloy.

• Periodical: Advanced Materials Research (Volumes 472-475)
• Pages: 1397-1401
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.472-475.1397
• Online since: February 2012
• Authors: Yu Rong Wu, Wang Yu Hu, Long Shan Xu
• Keywords: Ductility YAg Alloy, Elastic Property, First-Principle, Site Preference

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