Related papers: Adhesion and material transfer between contacting …
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
Room temperature ionic liquids (ILs) at solid surfaces have been recognized for their significant interfacial properties in electrochemical and electronic devices. To ascertain the interface effects, we investigate dynamical and structural…
We use molecular simulations to study the nonadhesive and adhesive atomic-scale contact of rough spheres with radii ranging from nanometers to micrometers over more than ten orders of magnitude in applied normal load. At the lowest loads,…
The effect of the nitrided layer introduced by NO annealing on the electronic structure and carrier scattering property of the 4H-SiC(0001)/SiO$_2$ interface is investigated by the density functional theory calculation using the interface…
Based on the thermodynamic variation to the free energy functional, we propose a sharp-interface model for simulating solid-state dewetting of thin films on rigid curved substrates in two dimensions. This model describes the interface…
A plethora of two-dimensional (2D) materials entered the physics and engineering scene in the last two decades. Their robust, membrane-like sheet permit -- mostly require -- deposition, giving rise to solid-solid dry interfaces whose bodily…
We formulate a new theory for how caging constraints in glass-forming liquids at a surface or interface are modified and then spatially transferred, in a layer-by-layer bootstrapped manner, into the film interior in the context of the…
A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface.…
We investigate the effects of roughness and fractality on the normal contact stiffness of rough surfaces. Samples of isotropically roughened aluminium surfaces are considered. The roughness and fractal dimension were altered through…
Diffusion studies of adsorbates moving on a surface are often analyzed using 2D Langevin simulations. These simulations are computationally cheap and offer valuable insight into the dynamics, however, they simplify the complex interactions…
Soft adhesive contacts are ubiquitous in nature and are increasingly used in synthetic systems, such as flexible electronics and soft robots, due to their advantages over traditional joining techniques. While methods to study the failure of…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…
The contact mechanics of individual, very small particles with other particles and walls is studied using a nanoindenter setup that allows normal and lateral displacement control and measurement of the respective forces. The sliding,…
Growth of $>$100 $\mu$m thick diamond layer adherent on aluminium nitride is presented in this work. While thick films failed to adhere on untreated AlN films, hydrogen/nitrogen plasma treated AlN films retained the thick diamond layers.…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
We present a model treating the kinetics of adsorption of soluble surface-active molecules at the interface between an aqueous solution and another fluid phase. The model accounts for both the diffusive transport inside the solution and the…
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…
The kinetic friction and wear at high sliding speeds is investigated using the head-disk interface of hard disk drives, wherein, the head and the disk are less than 10 nm apart and move at sliding speeds of 5-10 m/s relative to each other.…
The atomic number contrast imaging technique reveals an increase in intensity at interfaces of a high and low-density material in case of relatively thick samples. Elastic scattering factors and absorption coefficients are incorporated in a…