相关论文: First principles study of water-based self-assembl…
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking.…
A combinatorial thin-film synthesis approach combined with a high throughput analysis methodology was successfully applied to synthesize TiN/Ni coatings with optimum mechanical properties. The synthesis approach consists of the deposition…
Room and high temperature mechanical properties of reactive magnetron sputtered TaSiN coatings were measured using nanoindentation (between 25C and 500C). Fracture toughness was also evaluated at a similar temperature range using the…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
We outline a strategy for quantitatively evaluating the conformational characteristics of self-assembled structures using the techniques of contrast variation small angle neutron scattering. By means of basis function expansion, a case…
Ni/Cu(001) is known as a unique system showing the spin-reorientation transition from an in-plane to out-of-plane magnetization direction when the Ni-overlayer thickness is increased. We investigate different relaxed multilayer structures…
We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on…
Experimental measurements have reported ultra-fast and radius-dependent water transport in carbon nanotubes which are absent in boron nitride nanotubes. Despite considerable effort, the origin of this contrasting (and fascinating) behaviour…
Optically accessible, scalable planar nanofluidic channels are attractive for studying transport and localization under confinement. Two dimensional (2D) materials provide large area, atomically flat interfaces for generating such…
We demonstrate the self-assembled formation of AlN nanowires by molecular beam epitaxy on sputtered TiN films on sapphire. This choice of substrate allows growth at an exceptionally high temperature of 1180 {\deg}C. In contrast to previous…
This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical of SnO under high…
In present investigation we report the synthesis of antimony tin oxide nanoparticles via chemical precipitation method. The synthesized material was characterized using X-ray diffractometer, Scanning Electron Microscope, UV-visible…
Heat transfer at the liquid/solid interface, especially at the nanoscale, has enormous importance in nanofluids. This study investigates liquid/solid interfacial thermal resistance and structure of the formed molecular nanolayer around a…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain…
Nanowear properties of sputtered Au films in dry and wet environments were investigated using a scanning nanoindenter. Gold exhibits over 10 times higher wear rate in water compared to air at the same normal load of 10 microN. The friction…
N-bearing molecules (like N2H+ or NH3) are excellent tracers of high-density, low-temperature regions like dense cloud cores and could shed light into snowlines in protoplanetary disks and the chemical evolution of comets. However,…
The present work is essentially focused on the study of optical and structural properties of hydrogenated amorphous silicon thin films (a-Si:H) prepared by radio-frequency cathodic sputtering. We examine separately the influence of hydrogen…