| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Draxl, Claudia
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (17/17 displayed)
- 2025How big is big data?citations
- 2025Extrapolation to the complete basis-set limit in density-functional theory using statistical learningcitations
- 2024Polar discontinuity governs surface segregation and interface termination: A case study of LaInO$_3$/BaSnO$_3$citations
- 2024Polar discontinuity governs surface segregation and interface termination: A case study of LaIn O3/ BaSn O3
- 2024FAIR Data Infrastructure with Enhanced Functionality and Domain Specific Applications
- 2024FAIR Data Infrastructure with Enhanced Functionality and Domain Specific Applications
- 2023Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approachescitations
- 2023Shared metadata for data-centric materials sciencecitations
- 2023Investigation of the Pd(1−x)Znx alloy phase diagram using ab initio modelling approaches
- 2022Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functionalcitations
- 2022Numerical quality control for DFT-based materials databasescitations
- 2021Roadmap on organic-inorganic hybrid perovskite semiconductors and devicescitations
- 2021Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANEScitations
- 2021Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANEScitations
- 2021Electronic Structure of (Organic-)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional
- 2021Roadmap on organic–inorganic hybrid perovskite semiconductors and devicescitations
- 2018Crystal-Phase Quantum Wires: One-Dimensional Heterostructures with Atomically Flat Interfacescitations
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article
Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approaches
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.