Related papers: Structure evolution of nanoparticulate Fe2O3
In order to understand the microscopic properties of the ferroelectric nanoparticles, we review concepts of the attractive BaTiO3 nanocrystals where a photon field from its constituent electrons and ions are considered. We present an…
Molecular dynamics computer simulations have been conducted on neat liquid methanol, using three different united atom (three site) interatomic potentials: TraPPE [J. Phys. Chem. B 105, 3093 (2001)], UAM-I [J. Mol. Liq. 323, 114576 (2021)]…
The structural properties of the CaFe2As2 have been investigated by x-ray and neutron powder diffraction techniques as a function of temperature. Unambiguous experimental evidence is shown for coexistence of tetragonal and orthorhombic…
We determine the long-time self-diffusion coefficient and sedimentation coefficient for suspensions of nanoparticles with anisotropic shapes (octahedra, cubes, tetrahedra, and spherocylinders) as a function of nanoparticle concentration…
The stationary nonempirical simulations of Na+(H2O)n clusters with n in a range of 28 to 51 carried out at the density functional level with a hybrid B3LYP functional and the Born-Oppenheimer molecular dynamics modeling of the size selected…
In this work, the instabilities at the nanoscale (i.e. nanoinstabilities) of triangular pyramids-like Cu2O porous nanostructured films (PNFs) are studied by heating treatments under different atmosphere and temperature. It is found that the…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…
The electronic structures of ABO3 ferroelectrics are calculated within the density functional theory, and their evolution is analyzed as the crystal-field symmetry changes from cubic to rhombohedral via tetragonal phases. Electronic…
Single phase BiFeO3 nanoparticles have been successfully synthesized for the first time by a novel citrate combustion method without using any solvent. Well mixed metal nitrates along with citric acid which is used as fuel combust to give…
NPs are ultrafine-grain crystal or amorphous substances which are as small as 100nm. They have unique physical, chemical and mechanical properties, which are very different from those of large scale materials. This uniqueness is attributed…
The kinetics of order-disorder transition of FePt nanoparticles during high temperature annealing is theoretically investigated. A model is developed to address the influence of large surface to volume ratio of nanoparticles on both the…
We have investigated the magnetic behavior of the nano crystals, synthesized by high-energy ball-milling, for a well-known geometrically frustrated spin-chain system, Ca3CoRhO6, and compared its magnetic characteristics with those of the…
We have studied structure formation in a confined block copolymer melt by means of dynamic density functional theory (DDFT). The confinement is two-dimensional, and the confined geometry is that of a cylindrical nanopore. Although the…
Ferroelectrics are characterized by domain structures as are other ferroics. At the nanoscale though, ferroelectrics may exhibit non-trivial or exotic polarization configurations under proper electrostatic and elastic conditions. These…
The structure, binding energy, magnetic moments and electronic structure of FemIrn clusters are investigated using state of the art density functional theory techniques. Fully unconstrained structural relaxations are undertaken by…
Monodispersed magnetite (Fe3O4) nanoparticles were synthesized. Transmission electron microscopy study shows that the nanoparticles are in the shape of Wagner-Seitz crystals. The magnetite nanoparticles self-assemble into body-centered…