New Reactive Force Field for Simulations of MoS2 Crystallization.

We present a new reactive force field (ReaxFF) parameter set for simulations of Mo-S structures. We compare our parameterization to the state-of-the-art ones in their performance against density functional theory (DFT) benchmarks and MoS2 crystallization simulations. Our new force field matches DFT data significantly better than any previously published force fields and provides a realistic layered MoS2 structure in crystallization simulations. It significantly improves the state-of-the-art force fields, which tend to crystallize in the experimentally unknown rock-salt MoS structure. Therefore, our new force field is a good candidate for further development and inclusion of other practically relevant elements, such as O, C, N, and H, which can be used to study the formation and tribological or catalytical properties of molybdenum disulfide.

Stochastic thermodynamics of nanoscale friction.

Developing the thermodynamics of nanoscale friction is needed in a wide range of tribological applications, where the key objective is to optimally control the energy dissipation. Here we show that modern stochastic thermodynamics allows us to interpret the measurements obtained by friction force microscopy, which is the standard tool for investigating the frictional properties of materials, in terms of basic thermodynamics concepts such as fluctuating work and entropy. We show that this allows the identification of the heat produced during the friction process as an unambiguous measure of thermodynamic irreversibility. We have applied this procedure to quantify the heat produced during the frictional sliding in a broad velocity range, and we observe velocity-dependent scaling behavior, which is useful for interpreting the experimental outcomes.

Nanomechanical characterization of alumina coatings grown on FeCrAl alloy by thermal oxidation.

This work studies the feasibility of using repetitive-nano-impact tests with a cube-corner tip and low loads for obtaining quantitative fracture toughness values in thin and brittle coatings. For this purpose, it will be assumed that the impacts are able to produce a cracking, similar to the pattern developed for the classical fracture toughness tests in bulk materials, and therefore, from the crack developed in the repetitive impacts it will be possible to evaluate the suitability of the classical indentation models (Anstins and Laugier) for measuring fracture toughness. However, the length of this crack has to be lower than 10% of the total coating thickness to avoid substrate contributions. For this reason, and in order to ensure a small plastic region localized at the origin of the crack tip, low load values (or small distance between the indenter tip and the surface) have to be used. In order to demonstrate the validity of this technique, repetitive-nano-impact will be done in a fine and dense oxide layer (α-Al2O3), which has been developed on the top of oxide dispersion strengthened (ODS) FeCrAl alloys (PM 2000) by thermal oxidation at elevated temperatures. Moreover, it will be shown how it is possible to know with each new impact the crack geometry evolution from Palmqvist crack to half-penny crack, being able to study the proper evolution of the different values of fracture toughness in terms of both indentation models and as a function of the strain rate, ε̇, decreasing. Thereby, fracture toughness values for α-Al2O3 layer decrease from ~4.40MPam , for high ϵ̇ value (10(3)s(-1)), to ~3.21MPam, for quasi-static ϵ̇ value (10(-3)s(-1)). On the other hand, ϵ̇ a new process to obtain fracture toughness values will be analysed, when the classical indentation models are not met. These values are typically found in the literature for bulk α-Al2O3, demonstrating the use of repetitive-nano-impact tests which not only provide qualitative information about fracture resistance of the materials but it also can be used to obtain quantitative information as fracture toughness values in the case of brittle materials.

Adsorption of bovine serum albumin on Zr co-sputtered a-C(:H) films: Implication on wear behaviour.

The use of protective coatings in biomedical field is an ongoing scientific challenge. Among different materials, carbon-based coatings are considered a potential surface treatment for orthopaedic implants. In this study, the effect of Zr incorporation in amorphous carbon coatings on the wear behaviour under protein containing lubrication was investigated. The coatings were deposited by dc unbalanced magnetron sputtering in Ar (non-hydrogenated) and Ar+CH4 (hydrogenated) discharges onto Ti based biomedical substrate. To improve the adhesion between the film and substrate a functional gradient Ti based layer was deposited (~550 nm). The surface wettability was evaluated to assess the effect of the Zr and hydrogen content. The films with Zr were found to be hydrophobic enhancing the protein adsorption onto the surface; no significant differences were found when H was incorporated in the films. The adsorption layer characterized by X-ray photoelectron spectroscopy showed a well defined nitrogen peak originating from the organic layer. The tribological properties of the film were evaluated by unidirectional pin-on-disc testing with diluted bovine serum lubrication and physiological solution at 37 ± 3C°. The friction and the wear of the coatings were very low compared to uncoated substrates in both lubrication conditions. The ability of the surfaces to adsorb proteins was considered as the driving force for wear resistance acting as a protecting layer. In addition, the incorporation of Zr decreased the wear of the counterbody (Ti alloy) due to higher albumin adsorption.

Nanoscale colour control: W-O graded coatings deposited by magnetron sputtering.

A new design of decorative tungsten oxide coatings is presented. The coatings were deposited with a graded refractive index by magnetron sputtering from a tungsten target and pulsing the reactive gas. The controlled injection of the reactive gas can produce a concentration profile gradient from pure tungsten to tungsten trioxide, determining the final apparent colour of the coating. A dynamic sputtering model was built to simulate the growth of the coating during the reactive gas pulsing which was validated by direct measurement of the gradient of the oxygen content in the deposited coatings. Finally, these results were used for an optical model allowing the optical properties of the deposited tungsten oxide layer to be described, again validated by experimental analysis. This procedure allows the deposition of coatings with the desired colour by using the models to finding the optimal oxygen pulse parameters. This proposed method can be easily applied to almost any metal/metal oxide system.