Soft or Hard? Investigating the Deformation Mechanisms of Au-Pd and Pd Nanocubes under Compression: An Experimental and Molecular Dynamics Study

DE LA ROSA ABAD, JUAN A.; LONDOÑO-CALDERON, ALEJANDRA; BRINGA, EDUARDO M.; SOLDANO, GERMAN J.; PAZ, SERGIO. A.; SANTIAGO, ULISES; MEJÍA-ROSALES, SERGIO J.; YACAMÁN, MIGUEL JOSÉ; MARISCAL, MARCELO M.

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Año: 2021 vol. 125 p. 25298 - 25298

1932-7447

n 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