Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations.

The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C) interfaces, respectively, were investigated within the framework of density functional theory (DFT). To this end the approach, contact, and subsequent separation of two atomically flat surfaces consisting of the aforementioned pairs of materials were simulated. These calculations were performed for the clean as well as oxygenated and hydrogenated Al and C surfaces, respectively.

A wavelet filtering method for cumulative gamma spectroscopy used in wear measurements.

Continuous ultra-mild wear quantification using radioactive isotopes involves measuring very low amounts of activity in limited time intervals. This results in gamma spectra with poor signal-to-noise ratio and hence very scattered wear data, especially during running-in, where wear is intrinsically low. Therefore, advanced filtering methods reducing the wear data scattering and making the calculation of the main peak area more accurate are mandatory.

Applicability of Macroscopic Wear and Friction Laws on the Atomic Length Scale.

Using molecular dynamics, we simulate the abrasion process of an atomically rough Fe surface with multiple hard abrasive particles. By quantifying the nanoscopic wear depth in a time-resolved fashion, we show that Barwell's macroscopic wear law can be applied at the atomic scale. We find that in this multiasperity contact system, the Bowden-Tabor term, which describes the friction force as a function of the real nanoscopic contact area, can predict the kinetic friction even when wear is involved.

Density Functional Investigation of the Adsorption of Isooctane, Ethanol, and Acetic Acid on a Water-Covered Fe(100) Surface.

The presence of water in biofuels poses the question of how it affects the frictional performance of additives in fuels containing organic substances. To investigate the effect of water on the adsorption of molecules present in fuel and its additives we simulated within the framework of density functional theory the adsorption of ethanol, isooctane (2,2,4-trimethylpentane), and acetic acid on a bare and a water-covered Fe(100) surface. Van der Waals interactions are taken into account in our computations.

Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces.

van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Because of development of functionals that include nonlocal correlation, it is possible to study the effects of vdW interactions in systems of industrial and tribological interest. Here we simulated within the framework of density functional theory (DFT) the adsorption of isooctane (2,2,4-trimethylpentane) and ethanol on an Fe(100) surface, employing various exchange-correlation functionals to take vdW forces into account.