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Phase diagrams of refractory bimetallic nanoalloys

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Abstract

Nanostructured materials exhibit remarkable properties significantly different from their bulk counterparts. Metal alloys at the nanoscale show an impressive potential to produce new systems having well-designed functionalities. By using a nanothermodynamic approach, here, we present the effects of the size and shape of the nanoparticles (NPs) on the phase diagrams (PDs) of the Mo-M (M = Nb, Ta, and W) alloys. A well-known group of morphologies at 50, 20, and 10 nm in diameter was considered, which are as follows: tetrahedron, cube, octahedron, decahedron, dodecahedron, cuboctahedron, rhombic dodecahedron, sphere, icosahedron, and truncated octahedron. From an examination of the liquidus and solidus curves, we calculated the expansion or contraction of the coexistence solid-liquid region of the PDs and how these changes are related to the size and shape of the NPs. Through a detailed Gibbs free energy (GFE) analysis, we also determined the thermal stability of the three Mo-based nanoalloys as a function of the size (10–50 nm) of the mentioned polyhedra, by fixing the temperature and the chemical composition. Finally, the surface segregated element was predicted in each bimetallic system.

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Abbreviations

NP:

Nanoparticle

PD:

Phase diagram

GFE:

Gibbs free energy

MD:

Molecular dynamics

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Acknowledgments

We thank Roxana M. Calderón-Olvera for her assistance in making the graphs.

Availability of data and material

The data generated during the current study are available from the corresponding author on reasonable request.

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Not applicable.

Funding

This work was supported by the PAPIIT Project IN113017. RMP also would like to acknowledge financial support from the DGAPA-UNAM postdoctoral grant.

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Contributions

RMP conceptualized the study and performed the calculations. Both authors analyzed the results; wrote, reviewed, and edited the original draft; and read and approved the final manuscript.

Corresponding author

Correspondence to Rafael Mendoza-Pérez.

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The authors declare that they have no conflict of interests.

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Mendoza-Pérez, R., Muhl, S. Phase diagrams of refractory bimetallic nanoalloys. J Nanopart Res 22, 306 (2020). https://doi.org/10.1007/s11051-020-05035-x

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  • DOI: https://doi.org/10.1007/s11051-020-05035-x

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