Related papers: Atomic and electronic structure transformations of…
While nanoalloys are of paramount scientific and practical interests, the main processes leading to their formation are still poorly understood. Key structural features in the alloy systems, including crystal phase, chemical ordering, and…
By using molecular dynamics simulations, the research examine how copper and silver nanowires respond to tensile loading in order to clarify their nanoscale deformation mechanisms. The results demonstrate that these two metal nanowires…
Additive manufacturing of a single crystalline metallic column is studied using molecular dynamics simulations. In the model, a melt pool is incrementally added and cooled to a target temperature under isobaric conditions to build a…
Surface chemistry is important across diverse fields such as corrosion and nanostructure synthesis. Unfortunately, many as-synthesized nanomaterials, including partially dealloyed nanoparticle catalysts for fuel cells, with highly active…
The validity of the linear elasticity theory is examined at the nanometer scale by investigating the vibrational properties of silver and gold nanoparticles whose diameters range from about 1.5 to 4 nm. Comparing the vibration modes…
In the process of molecular dynamics simulation studies of gold nanowires an interesting structure is discovered. This is a finite double-wall nanowire with a large empty core similar to single-wall and double-wall carbon nanotubes. The…
A proposal for cooling the translational motion of optically levitated magnetic nanoparticles is presented. The theoretical cooling scheme involves the sympathetic cooling of a ferromagnetic YIG nanosphere with a spin-polarized atomic gas.…
The behavior of nuclear matter is studied at low densities and temperatures using classical molecular dynamics with three different sets of potentials with different compressibility. Nuclear matter is found to arrange in crystalline…
Without a periodic reference framework, local structures in noncrystalline solids are difficult to specify, but they still exert an enormous influence on materials properties. For example, thermomechanical responses of organic and inorganic…
We present the first experimental investigation of the effect of increased isotropic pressure on the superatomic electronic structure of metal nanoclusters in the molecular state. Broad multiband absorbing [Ag44(SPhCOOH)30]4-,…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
The object of this work is to study the magnetic properties of the Lieb structure based on magnetic particles with core-shell nano-structure. This system is consisting of a ferromagnetic 2D Ising model formed with spins: sigma=1/2, S=1 and…
The interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory simulations with a literature overview, we achieved an…
The physical properties of magnetic nanoparticles have been investigated with focus on the influence of dipolar interparticle interaction. For weakly coupled nanoparticles, thermodynamic perturbation theory is employed to derive analytical…
The synthesis of silver nanowires in solution phase is of great interest because of their applicability for fabrication of plasmonic devices. Silver nanowires with diameters of 6.5 nm and length exceeding microns are synthesized in aqueous…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…