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Effect of Atomic Ordering on Phase Stability and Elastic Properties of Pd-Ag Alloys

Authors :
Xiaoli Chen
Guangxiong Luo
Yuxuan Cao
Chaoping Liang
Source :
Metals, Vol 14, Iss 9, p 1017 (2024)
Publication Year :
2024
Publisher :
MDPI AG, 2024.

Abstract

Palladium (Pd) and its alloys, renowned for their good corrosion resistance, catalytic efficiency, and hydrogen affinity, find extensive use in various industrial applications. However, the susceptibility of pure Pd to hydrogen embrittlement necessitates alloying strategies such as Pd-Ag systems. This study investigates the impact of the ordering on the phase stability and elastic properties of Pd-Ag alloys through first-principles calculations. We explore a series of ordered phase structures alongside random solid solutions using Special Quasirandom Structures (SQSs), evaluating their thermodynamic stability and elastic properties. Our findings indicate the possible existence of stable ordered L12 Pd3Ag and PdAg3 and L11 PdAg phases, which are thought to exist only in Cu-Pt alloys. An analysis of the elastic constants and anisotropy indices underscores some pronounced directional dependencies in the mechanical responses between the random solid-solution and ordered phases. This suggests that the ordered phases not only are thermodynamically and mechanically more stable than solid-solution phases, but also display a decrease in anisotropy indices. The results provide a deeper understanding of the atomic behavior of Pd-Ag alloys, and shed light on the design of multiphase Pd-Ag alloys to improve their mechanical properties.

Details

Language :
English
ISSN :
20754701
Volume :
14
Issue :
9
Database :
Directory of Open Access Journals
Journal :
Metals
Publication Type :
Academic Journal
Accession number :
edsdoj.43d5da92595449f2b28edb49c1759b8c
Document Type :
article
Full Text :
https://doi.org/10.3390/met14091017