Investigation of the Pd(1−x)Zn x alloy phase diagram using ab initio modelling approaches

Author:

Kabalan LaraORCID,Kowalec IgorORCID,Rigamonti SantiagoORCID,Troppenz MariaORCID,Draxl ClaudiaORCID,Catlow C Richard AORCID,Logsdail Andrew JORCID

Abstract

Abstract The identification of the stable phases in alloy materials is challenging because composition affects the structural stability of different intermediate phases. Computational simulation, via multiscale modelling approaches, can significantly accelerate the exploration of phase space and help to identify stable phases. Here, we apply such new approaches to understand the complex phase diagram of binary alloys of PdZn, with the relative stability of structural polymorphs considered through application of density functional theory coupled with cluster expansion (CE). The experimental phase diagram has several competing crystal structures, and we focus on three different closed-packed phases that are commonly observed for PdZn, namely the face-centred cubic (FCC), body-centred tetragonal (BCT) and hexagonal close packed (HCP), to identify their respective stability ranges. Our multiscale approach confirms a narrow range of stability for the BCT mixed alloy, within the Zn concentration range from 43.75% to 50%, which aligns with experimental observations. We subsequently use CE to show that the phases are competitive across all concentrations, but with the FCC alloy phase favoured for Zn concentrations below 43.75%, and that the HCP structure favoured for Zn-rich concentrations. Our methodology and results provide a platform for future investigations of PdZn and other close-packed alloy systems with multiscale modelling techniques.

Funder

H2020

UK Research and Innovation

Engineering and Physical Sciences Research Council

Publisher

IOP Publishing

Subject

Condensed Matter Physics,General Materials Science

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