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dc.contributorUniv Mayor, Fac Ciencias, Ctr Nanotecnol Aplicadaes
dc.contributor.authorAbad, JAD
dc.contributor.authorLondono-Calderon, Alejandra
dc.contributor.authorBringa, Eduardo M. [Univ Mayor, Fac Ciencias, Ctr Nanotecnol Aplicada, Santiago, Chile]
dc.contributor.authorSoldano, German J.
dc.contributor.authorPaz, Sergio A.
dc.contributor.authorSantiago, Ulises
dc.contributor.authorMejia-Rosales, Sergio J.
dc.contributor.authorYacaman, Miguel Jose
dc.contributor.authorMariscal, Marcelo M.
dc.date.accessioned2023-11-28T14:38:21Z
dc.date.available2023-11-28T14:38:21Z
dc.date.issued2021-11-18
dc.identifier.citationde la Rosa Abad, J. A., Londoño-Calderon, A., Bringa, E. M., Soldano, G. J., Paz, S. A., Santiago, U., ... & Mariscal, M. M. (2021). Soft or Hard? investigating the deformation mechanisms of au–pd and Pd nanocubes under compression: an experimental and molecular dynamics study. The Journal of Physical Chemistry C, 125(45), 25298-25306.es
dc.identifier.issn1932-7447
dc.identifier.issneISSN: 1932-7455
dc.identifier.otherWOS: 000726700100002
dc.identifier.otherSCIMAGO/ INDICE H: 323
dc.identifier.otherSJR 1.03
dc.identifier.urihttps://repositorio.umayor.cl/xmlui/handle/sibum/9041
dc.identifier.urihttps://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c07685
dc.identifier.urihttps://doi.org/10.1021/acs.jpcc.1c07685
dc.description.abstractIn the search for new mechanisms to improve and control the mechanical properties of nanostructures, the idea of tuning the strength through composition is appealing because of the extensive experimental availability of nanoparticles with segregated configurations, such as core-shell nanoparticles. However, not much is known about the deformation mechanism of these types of systems because of the lack of correlation between theoretical predictions and experimental observations. In this work, we investigate the atomistic mechanical response of Au-Pd core-shell and Pd nanocubes under indentation, using molecular dynamics simulations. These results are compared to experimental observations of in situ transmission electron microscopy (TEM) nanoindentation on similar nanoparticles. Our study resolves the nucleation of Shockley partial dislocations and their propagation in Au-Pd core-shell and single-crystalline Pd nanocubes. In the latter, Shockley partial dislocations originate at the cube corners and create stacking faults that propagate across the nanoparticle, creating the so-called V-shaped defects. In contrast, in Au-Pd core-shell nanocubes, nucleation starts at the semicoherent Au-Pd interface, where a network of misfits acts as dislocation storage, reducing the nanocube's strength. We explore the effect of the core size and its function as a dislocation barrier for nanocubes of smaller sizes. Additionally, strain hardening was observed as the core size increased and, for the case of the largest core (Au30Pd70) at strain values above 20%, where a complex network of different types of dislocations, including sessile dislocations, is observed. Our results suggest a clear agreement between simulation and experiments, which points to a promising field in which combining two or more metals in a core-shell configuration can be used to tune and control the mechanical properties at the nanoscale.es
dc.description.sponsorshipThe authors thank Dr. Daniel Bahena for supplying the STEM images presented in the Supporting Information. Financial support from Consejo Nacional de Investigaciones en Ciencia y Tecnologia (CONICET) through Grant PIP 11220150100141CO, FONCyT PICT-2015-2191, FONCyT PICT-2017-0250, and SeCyT-UNC Program PAGE#1 is acknowledged. Computational resources were provided by Centro de Computo de Alto Desempeno (CCAD-UNC), Universidad Nacional de Cordoba (http://ccad.unc.edu.ar/), and Laboratorio Nacional de Supercomputo del Sureste de Mexico (http://lns.org.mx).This work has been partially carried out with resources provided by the CYTED cofounded Thematic Network RICAP (517RT0529). This work was partially performed by A.L.C. at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Los Alamos National Laboratory, an affirmative action equal opportunity employer, is managed by Triad National Security, LLC for the U.S. Department of Energy's NNSA, under contract 89233218CNA000001. S.J.M.R. acknowledges the support from UANL through the PAICYT CE1156-20 grant. E.M.B. acknowledges the support from the SIIP-UNCuyo 06/M104 grant and FONCyT PICTO-UUMM-2019-00048. We also acknowledge the support from MIRA-NAU and the NCINSF southwest.es
dc.format.extent9 p., PDFes
dc.language.isoen_USes
dc.publisherAMER CHEMICAL SOCes
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chilees
dc.titleSoft or Hard? Investigating the Deformation Mechanisms of Au-Pd and Pd Nanocubes under Compression: An Experimental and Molecular Dynamics Studyes
dc.typeArtículo o Paperes
umayor.indizadorCOTes
umayor.politicas.sherpa/romeocopyrightes
umayor.indexadoWeb of Sciencees
umayor.indexadoScopuses
dc.identifier.doi10.1021/acs.jpcc.1c07685
umayor.indicadores.wos-(cuartil)Q3
umayor.indicadores.scopus-(scimago-sjr)SJR 1.03
umayor.indicadores.scopus-(scimago-sjr)SCIMAGO/ INDICE H: 323


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