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| DOI | 10.1016/J.JMGM.2024.108776 | ||||
| Año | 2024 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
High entropy alloy nanoparticles are envisaged as one of the most interesting materials compared to monoatomic materials due to their modulated properties in terms of their convenient surface-to-volume ratio. However, studies are still missing to unveil how composition or nanoparticle size can influence nanoparticle morphology. Based on molecular dynamics simulations, we perform a structural characterization as a function of nanoparticle size and the chemical composition of high entropy alloy nanoparticles subject to multiple annealing cycles. After the multiple thermal loads, we observe a substantial migration of copper atoms towards the np surface, consistent with the experimental results of Cu-based high entropy alloys. The resulting high entropy alloy nanoparticle behaves as a core-shell nanostructure with a rich fcc phase on the surface (50% of Cu) and 5% fcc phase in the nanoparticle core. Inspecting the nanoparticle surface, it is observed that high entropy alloy nanoparticles have a lack of surface facets, leading to a more spherical shape, quite different from mono-metallic nanoparticles with a high number of facets. Performing an average atoms simulation, it showed that nanoparticles are prone to form 111 surface facets independent of the nanoparticle size, suggesting that for high entropy alloy nanoparticles, the chemical complexity avoids the formation of surface facets. The latter can be explained in terms of the lattice distortion inducing tensile/compressive stress that drives the surface reconstruction. All in all our results match extremely well with experimental evidence of FeNiCrCoCu nanocrystalline materials, explaining the Cu segregation in terms of surface energy and mixing enthalpy criteria. We believe that our results provide a detailed characterization of high entropy nanoparticles focusing on how chemical complexity induces morphological changes compared to mono-crystalline nanoparticles. Besides, our findings are valuable for experimental works aimed at designing the shape and composition of multicomponent nanoparticles.
| WOS |
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| Computer Science, Interdisciplinary Applications |
| Biochemistry & Molecular Biology |
| Mathematical & Computational Biology |
| Biochemical Research Methods |
| Crystallography |
| Scopus |
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| Materials Chemistry |
| Computer Graphics And Computer Aided Design |
| Physical And Theoretical Chemistry |
| Spectroscopy |
| SciELO |
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| Sin Disciplinas |
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Vermale, Alice | - |
Inst Natl Polytech Clermont Auvergne - Francia
Institut National Polytechnique Clermont Auvergne - Francia |
| 2 | Khelladi, Lilian | - |
Inst Natl Polytech Clermont Auvergne - Francia
Institut National Polytechnique Clermont Auvergne - Francia |
| 3 | ROJAS-NUNEZ, JAVIER ESTEBAN | Hombre |
Universidad de Santiago de Chile - Chile
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile |
| 4 | BALTAZAR-ROJAS, SAMUEL ELIAZAR | Hombre |
Universidad de Santiago de Chile - Chile
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile |
| 5 | ROGAN-CASTILLO, JOSE ANTONIO | Hombre |
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile
Universidad de Chile - Chile |
| 6 | RAMIREZ-GONZALEZ, MAZ ALBERTO | Hombre |
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile
Universidad de Chile - Chile |
| 7 | Roco, Fiorella | - |
Universidad Católica del Maule - Chile
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| 8 | VALENCIA-ARROYAVE, FELIPE | Hombre |
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile
Universidad Católica del Maule - Chile |
| Fuente |
|---|
| Basal Program for Centers of Excellence |
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| Comisión Nacional de Investigación Científica y Tecnológica |
| Fondecyt de Iniciación |
| Consejo Nacional para Investigaciones Científicas y Tecnológicas |
| NLHPC |
| Fondo Nacional de Investigaciones Cientificas y Tecnologicas (FONDECYT, Chile) |
| VRIDEI DICYT |
| VRIDEI DICYT under project |
| VRIDEI POSTDOC DICYT |
| Fondo Nacional de Investigaciones Científicas Tecnológicas |
| Agradecimiento |
|---|
| This work was supported by the Fondo Nacional de Investigaciones Cientificas y Tecnologicas (FONDECYT, Chile) under grants #1190662 (JR, MR, AV, FV) , FONDECYT de Iniciacion #11190484 (FV) . The authors thank the Basal Program for Centers of Excellence, Grant AFB220001 CEDENNA, CONICYT. EB and JRN thank the support of VRIDEI DICYT under project 042331BR Ayudante. This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02) . |
| This work was supported by the Fondo Nacional de Investigaciones Cient\u00EDficas y Tecnol\u00F3gicas (FONDECYT, Chile) under grants #1190662 (JR, MR, AV, FV), FONDECYT de Iniciaci\u00F3n #11190484 (FV). The authors thank the Basal Program for Centers of Excellence, Grant AFB220001 CEDENNA, CONICYT. EB and JRN thank the support of VRIDEI DICYT under project 042331BR Ayudante. This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). |
| This work was supported by the Fondo Nacional de Investigaciones Cient\u00EDficas y Tecnol\u00F3gicas (FONDECYT, Chile) under grants #1190662 (JR, MR, AV, FV), FONDECYT de Iniciaci\u00F3n #11190484 (FV). The authors thank the Basal Program for Centers of Excellence, Grant AFB220001 CEDENNA, CONICYT. EB and JRN thank the support of VRIDEI DICYT under project 042331BR Ayudante. This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). |