相关论文: Surface Orientation Strengthening in Metallic Nano…
Magnetic nanoparticles with Neel surface anisotropy, different internal structures, surface arrangements and elongation are modelled as many-spin systems. The results suggest that the energy of many-spin nanoparticles cut from cubic…
Ion mobility and ionic conductance in nanodevices are known to deviate from bulk behavior, a phenomenon often attributed to surface effects. We demonstrate that dielectric mismatch between the electrolyte and the surface can qualitatively…
Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…
Using all atom molecular dynamics (MD) simulations, we have studied the mechanical properties of ZnS/CdS core/shell nanowires. Our results show that the coating of a few atomic layer CdS shell on the ZnS nanowire leads to a significant…
A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
Linear complexions are defect phases that form in the presence of dislocations and thus are promising for the direct control of plasticity. In this study, atomistic simulations are used to model the effect of linear complexions on…
A scanning tunneling microscope (STM) supplemented with a force sensor is used to study the mechanical properties of a novel metallic nanostructure: a freely suspended chain of single gold atoms. We find that the bond strength of the…
Ni-based superalloys have been the subject of enormous usage in scenarios where the loading is heavy and often occurs at elevated temperatures. The strengthening mechanisms that come into play within the metallic lattice have been studied…
We have evaluated the energies required to twist carbon nanotubes (NTs), and investigated the effects of these distortions on their electronic structure and electrical properties. The computed distortion energies are high, indicating that…
A nucleation picture of magnetization switching in single-domain ferromagnetic nanoparticles with high local anisotropy is discussed. Relevant aspects of nucleation theory are presented, stressing the effects of the particle size on the…
We used molecular dynamics (MD) simulations to investigate the mechanical properties of cubic zinc blende (ZB) Si0.5Ge0.5 alloy nanowire (NW). Tersoff potential is employed to elucidate the effect of nanowire size, crystal orientations, and…
In layered materials, a common mode of deformation involves buckling of the layers under tensile deformation in the direction perpendicular to the layers. The instability mechanism, which operates in elastic materials from geological to…
Nanoparticles usually exhibit pronounced anisotropic properties, and a close insight into the atomic-scale deformation mechanisms is of great interest. In present study, atomic simulations are conducted to analyze the compression of bcc…
Combined gold and silicon nano-system has spurred tremendous interest in the scientific community due to its application in different metal-semiconductor electronic devices and solar driven water splitting cells. Silicon, fabricated on gold…
The effect of surface anisotropy on the distribution of energy barriers in magnetic fine particles of nanometer size is discussed within the framework of the $T\ln(t/\tau_0)$ scaling approach. The comparison between the distributions of the…
From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…
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…
Grain boundary complexions have been observed to affect the mechanical behavior of nanocrystalline metals, improving both strength and ductility. While an explanation for the improved ductility exists, the observed effect on strength…
Free-standing, interconnected metallic nanowire networks with density as low as 40 mg/cm^{3} have been achieved over cm-scale areas, using electrodeposition into polycarbonate membranes that have been ion-tracked at multiple angles.…