Kabalan, Lara;
Kowalec, Igor;
Rigamonti, Santiago;
Troppenz, Maria;
Draxl, Claudia;
Catlow, C Richard A;
Logsdail, Andrew J;
(2023)
Investigation of the Pd(1−x)Znx alloy phase diagram using ab initio modelling approaches.
Journal of Physics: Condensed Matter
, 35
(40)
, Article 405402. 10.1088/1361-648x/ace01a.
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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.
| Type: | Article |
|---|---|
| Title: | Investigation of the Pd(1−x)Znx alloy phase diagram using ab initio modelling approaches |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/1361-648x/ace01a |
| Publisher version: | https://doi.org/10.1088/1361-648X/ace01a |
| Language: | English |
| Additional information: | Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 license. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
| Keywords: | PdZn, phase diagram, alloys, cluster expansion, close-packed metal |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10173253 |
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