相关论文: Adsorption property of fatty acid on iron surface …
A type of line defect (LD) composed of alternate squares and octagons (4-8) as the basic unit is currently an experimentally available topological defect in graphene lattice, which brings some interesting modification to magnetic and…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
Nanocrystalline metals with average grain sizes of only a few nanometers have recently been observed to fail through the formation of shear bands. Here, we investigate this phenomenon in nanocrystalline Ni which has had its grain structure…
The COVID-19 pandemic has shown the urgent need for the development of efficient, durable, reusable and recyclable filtration media for the deep-submicron size range. Here we demonstrate a multifunctional filtration platform using porous…
Friction is a complicated phenomenon involving nonlinear dynamics at different length and time scales[1, 2]. The microscopic origin of friction is poorly understood, due in part to a lack of methods for measuring the force on a…
Vapor growth of semiconductors is analyzed using recently obtained dependence of the adsorption energy on the electron charge transfer between the surface adsorbed species and the bulk [Krukowski et al. J. Appl. Phys. 114 (2013) 063507,…
Collisions between amorphous Fe nanoparticles were studied using molecular-dynamics simulation. For head-on collisions of nanoparticles with radii $R =$ 1.4 nm, $R =$ 5.2 nm, and $R =$ 11 nm, sticking was observed at all simulated…
Anisotropic core-shell model of a nano-grained polycrystal is extended to estimate the effective elastic stiffness of several metals of hexagonal crystal lattice symmetry. In the approach the bulk nanocrystalline material is described as a…
Liquid crystals have emerged as potential candidates for next-generation lubricants due to their tendency to exhibit long-range ordering. Here, we construct a full atomistic model of 4-cyano-4-hexylbiphenyl (6CB) nematic liquid crystal…
We measured experimentally the static friction force $F_s$ on the surface of a glass rod immersed in dry sand. We observed that $F_s$ is extremely sensitive to the closeness of packing of grains. A linear increase of the grain-density…
We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band…
The local variation of grain boundary atomic structure and chemistry caused by segregation of impurities influences the macroscopic properties of poylcrystalline materials. Here, the effect of co-segregation of carbon and boron on the…
This paper is part of a study of the frictional dynamics of a confined solid lubricant film - modelled as a one-dimensional chain of interacting particles confined between two ideally incommensurate substrates, one of which is driven…
We have performed an ab initio investigation of the energetic stability, and the electronic properties of transition metals (TMs = Mn, Fe, Co, and Ru) adsorbed on graphene upon the presence of grain boundaries (GBs). Our results reveal an…
A theoretical model is proposed for low temperature friction between two smooth rigid solid surfaces separated by lubricant molecules, admitting their deformations and rotations. Appearance of different modes of energy dissipation (by…
The fundamental aspect of physics of ferroelectric materials is the screening of uncompensated bound charges by the dissociative adsorption of ionic charges from the environment. The adsorption of ions can be especially strong when the…
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…
Almost 20% of the ~ 200 different species detected in the interstellar and circumstellar media present a carbon atom linked to nitrogen by a triple bond. Among these 37 molecules, 30 are nitrile R-CN compounds, the remaining seven belonging…
This paper reports the nanoscale texture and microstructure of a high-performance NdFeAs(O,F) superconducting thin film grown by molecular beam epitaxy on a textured MgO/Y$_2$O$_3$/Hastelloy substrate. The NdFeAs(O,F) film forms a highly…
Hydrogen-enhanced decohesion (HEDE) is one of the many mechanisms of hydrogen embrittlement, a phenomenon that severely impacts structural materials such as iron and iron alloys. Grain boundaries (GBs) play a critical role in this…