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The complexity and richness of phenomena governing alloy crystal growth can be unraveled by examining the three-dimensional atomic-level distribution of elements and impurities incorporated during growth. These species act as atomic…
We have investigated the core issue of atomic lattices in monodispersed Ni nanoparticles (NPs) of sizes 3.8 nm to 10.1 nm using detailed analysis of X-ray diffraction, synchrotron radiation X-ray absorption spectroscopy (XAS) and…
Atomistic simulations are performed to probe the anisotropic deformation in the compressions of face-centred-cubic metallic nanoparticles. In the elastic regime, the compressive load-depth behaviors can be characterized by the classical…
In this article, we report a theoretical analysis of a nanoelectromechanical shuttle based on a multiscale model that combines microscopic electronic structure data with macroscopic dynamics. The microscopic part utilizes a (static) density…
The appraisal of metallic materials requires application of advanced characterisation techniques. In this paper, the use has been made of Scanning Electron Microscopy, Transmission Electron Microscopy, X-ray diffraction (XRD) and Energy…
Grain size engineering, particularly reducing grain size into the nanocrystalline regime, offers a promising pathway to further improve the strength-to-weight ratio of Al alloys. Unfortunately, the fabrication of nanocrystalline metals…
We report first-principles calculations of zinc-blende half-metals, identifying systems for epitaxial growth with semiconductors, and present calculations for CrAs/GaAs multilayers. We find that half-metallicity is conserved troughout the…
Metal nanoclusters (NCs), typically consisting of a few to tens of metal atoms, bridge the gap between organometallic compounds and crystalline metal nanoparticles. As their size approaches the Fermi wavelength of electrons, metal NCs…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
The structural, optical and magnetic properties of nanostructured ZnO films co-doped with cobalt and aluminium have been studied. The nanocrystalline films, with cluster sizes in range 50 - 100 nm, were deposited by pulsed laser ablation in…
2D copper sulfide nanocrystals are promising building blocks for plasmonic materials in the near-infrared (NIR) spectral region. We demonstrate precise shape and size control (hexagonal/triangle) of colloidal plasmonic copper sulfide…
Controlled assembly of single-crystal, colloidal maghemite nanoparticles is facilitated via a high-temperature polyol-based pathway. Structural characterization shows that size-tunable nanoclusters of 50 and 86 nm diameters (D), with high…
Magnetic materials for specific applications require an accurate control and complete comprehension of their magnetic properties. In particular, nanoparticles embedded in a polycrystalline matrix emerge as good candidates for applications…
Experiments on magnetic nanoparticles in a viscous medium have shown that agglomerates form that display complex shapes. However, most theoretical results predict more simple, ordered shapes, such as single-particle width chains. To account…
The rich electronic and band structures of monolayered crystals distinguished from their layered bulk counterparts offer versatile physical/chemical properties and applications.1-5 Their fabrications, particularly the top-down…
Nanocomposite materials made of block copolymer and nanoparticles display properties which can be different from the purely polymeric matrix. The resulting material is a crossover of the original properties of the block copolymer and the…
The quantitative phase-field approach has been adapted to model solidification in the presence of Metal Matrix Nanocomposites (MMNCs) in a single-component liquid. Nanoparticles of fixed size and shape are represented by additional fields.…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
In this work, we combine electron microscopy measurements of the surface compositions in Cu-Au nanoparticles and atomistic simulations to investigate the effect of gold segregation. While this mechanism has been extensively investigated…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…