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A number of metal-based nanopowders such kinds as Fe, Co, Fe/Co alloy, Fe/C, Fe/organic shell were successfully produced by aerosol synthesis method. The mechanism of nanoparticles formation and the influence of experimental parameters on…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
We report results of a systematic study of structural, vibrational and thermodynamical properties of 34-atom bimetallic nanoparticles from the AgnCu34-n family using model interaction potentials as derived from the embedded atom method and…
Accurately measuring the size, morphology, and structure of nanoparticles is very important, because they are strongly dependent on their properties for many applications. In this paper, we present a deep-learning based method for…
Nanocrystalline bulk materials are desirable for many applications as they combine mechanical strength and specific electronic transport properties. Our bottom up approach starts with tailored nanoparticles. Compaction and thermal treatment…
Establishing a mapping between nanocatalysts structure and their catalytic properties is essential for efficient design. To this end, we demonstrate the accuracy of a general machine learning framework on a representative and challenging…
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
Here we explore the use of scanning electron diffraction coupled with electron atomic pair distribution function analysis (ePDF) to understand the local order as a function of position in a complex multicomponent system, a hot rolled,…
Bimetallic nanoparticles are often superior candidates for a wide range of technological and biomedical applications, thanks to their enhanced catalytic, optical, and magnetic properties, which are often better than their monometallic…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
The influence of the crystal structure inhomogeneities on the magnetic properties of cobalt nanoparticles with different aspect ratio and spherical nanoparticles of chromium dioxide, cobalt ferrite and magnetite has been studied by means of…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
The atomistic structure of metallic glasses is closely related to properties such as strength and ductility. Here, Ni1-xBx metallic glass nanoparticles of two different sizes are compressed under quasi-hydrostatic high-pressure conditions…
The properties of bulk nanostructured materials are often controlled by atomic scale features like segregation along defects or composition gradients. Here we discuss about the complimentary use of TEM and APT to obtain a full description…
Self-associates of nucleic acid components (stacking trimers and tetramers of the base pairs of nucleic acids) and short fragments of nucleic acids are nanoparticles (linear sizes of these particles are more than 10 A. Modern…
We report many different nano-structures which are formed when model nano-particles of different sizes (diameter {\sigma} n ) are allowed to aggregate in a background matrix of semi-flexible self assembled polymeric worm like micellar…
Combining unique geometric and magnetic anisotropy in barium hexaferrites has the potential to enhance the performance of advanced technological applications, such as data storage, spintronics, and medicine. Here, we report the synthesis…
The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…