相关论文: Finite size melting of spherical solid-liquid alum…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
Atomistic simulations are used to test the equations of continuum contact mechanics in nanometer scale contacts. Nominally spherical tips, made by bending crystals or cutting crystalline or amorphous solids, are pressed into a flat, elastic…
Using Monte Carlo simulations, we investigate the possibility of an orientational melting transition within a "rope" of (10,10) carbon nanotubes. When twisting nanotubes bundle up during the synthesis, orientational dislocations or twistons…
We study the deformation of soft solid layers in the presence of sessile droplets or capillary bridges. By incorporating the surface tension balance at the contact line, we examine the rotation of the wetting ridge and the corresponding…
We present a complete calculation of the structure of liquid $^4$He confined to a concave nanoscopic wedge, as a function of the opening angle of the walls. This is achieved within a finite-range density functional formalism. The results…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
Ultraviolet nanosecond laser annealing (UV-NLA) proves to be an important technique, particularly when tightly controlled heating and melting are necessary. In the realm of semiconductor technologies, the significance of nanosecond laser…
This contribution reports for the first time on fabrication and investigation of wetting properties of structured surfaces containing lamellae with an exceptionally high aspect ratio - height/width ratio demonstrated of 57:1. The lamellar…
The effects of line tension on the morphology of a sessile droplet placed on top of a convex spherical substrate are studied. The morphology of the droplet is determined from the global minimum of the Helmholtz free energy. The contact…
Hexagonal close-packed (hcp) titanium exhibits a complex temperature-dependent mechanical response that is central to its use in structural applications. We employ large-scale molecular dynamics simulations to investigate the…
We present experimental and theoretical results for the surface topography of a plastically deformed metallic (aluminum) block. When a hard spherical body (here a steel-, silica glass- or silicon nitride ball) with a smooth surface is…
A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are performed using density-functional molecular-dynamics with…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
We have investigated the melting behavior of ultra-thin copper nanowires using classical molecular dynamics simulations. The caloric curves of cylindrical multi-shell copper nanowires showed an insight into the specific phase transition.…
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters $C_{N}$ with N=2-55. The minimum energy configurations for…
The self-wetting properties of ionic crystal surfaces are studied, using NaCl(100) as a prototype case. The anomalously large contact angle measured long ago by Mutaftschiev is well reproduced by realistic molecular dynamics simulations.…
We present a computational study of the void-induced microstructure in amorphous silicon ($\it a$-Si) by generating ultra-large models of $\it a$-Si with a void-volume fraction of 0.3$\%$, as observed in small-angle x-ray scattering (SAXS)…
Understanding the contact between solid surfaces is a long standing problem which has a strong impact on the physics of many processes such as adhesion, friction, lubrication and wear. Experimentally, the investigation of solid/solid…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
Molecular dynamics simulation have shown that after initial surface melting, nanowires can melt via two mechanisms: an interface front moves towards the wire centre; the growth of an instability at the interface can cause the solid to…