Nanocompression of 20 nm Silver Nanoparticles: In situ Aberration-Corrected TEM and Atomistic Simulations.

Single-crystalline nanoparticles play an increasingly important role in a wide variety of fields including pharmaceuticals, advanced materials, catalysts for fuel cells, energy materials, as well as environmental detection and monitoring. Yet, the deformation mechanisms of very small nanoparticles are still poorly understood, in particular the role played by single dislocations and their interaction with surfaces. In this work, silver nanoparticles with particularly small dimensions (≈20 nanometers in diameter) are compressed in situ in an aberration-corrected transmission electron microscopy (TEM) and molecular dynamics (MD) simulations.

Cs diffusion mechanisms in UO investigated by SIMS, TEM, and atomistic simulations.

Experimental investigations and atomistic simulations are combined to study the cesium diffusion processes at high temperature in UO. After Cs implantation in UO samples, diffusion coefficients are determined using the depth profile evolution after annealing as measured by secondary ion mass spectrometry. An activation energy of 1.

When More Is Less: Plastic Weakening of Single Crystalline Ag Nanoparticles by the Polycrystalline Au Shell.

It is well-known that in the case of bulk polycrystalline metals, a reduction in the grain size leads to material hardening, since the grain boundaries represent efficient barriers for slip transfer between the adjacent crystalline grains. Here, we show that coating single crystalline Ag nanoparticles with a thin polycrystalline Au layer leads to a weakening of the particles. Moreover, while the single crystalline Ag nanoparticles yield in a single large displacement burst when loaded in compression, their Ag-Au core-shell counterparts demonstrate a more homogeneous deformation with signs of strain hardening.

Out-of-Equilibrium Polymorph Selection in Nanoparticle Freezing.

The ability to design synthesis processes that are out of equilibrium has opened the possibility of creating nanomaterials with remarkable physicochemical properties, choosing from a much richer palette of possible atomic architectures compared to equilibrium processes in extended systems. In this work, we employ atomistic simulations to demonstrate how to control polymorph selection via the cooling rate during nanoparticle freezing in the case of NiAl, a material with a rich structural landscape. State-of-the-art free-energy calculations allow us to rationalize the complex nucleation process, discovering a switch between two kinetic pathways, yielding the equilibrium structure at room temperature and an alternative metastable one at higher temperature.