RESUMEN
Despite its unrivaled hardness, diamond can be severely worn during the interaction with others, even softer materials. In this work, we calculate from first-principles the energy and forces necessary to induce the atomistic wear of diamond and compare them for different surface orientations and passivation by oxygen, hydrogen, and water fragments. The primary mechanism of wear is identified as the detachment of the carbon chains. This is particularly true for oxidized diamond and diamonds interacting with silica. A very interesting result concerns the role of stress, which reveals that compressive stresses can highly favor wear, making it even energetically favorable.
RESUMEN
The present study investigated oxidation reactivity and hot lubricity of a sodium silicate melt at different Na2O/SiO2 ratios under elevated temperature stimulation. Static oxidation prevention was achieved at 920 °C when the Na2O/SiO2 ratio reached 1:3 (trisilicate) and 1:2 (disilicate), but it started to deteriorate in the case of 1:1 (metasilicate). At a high concentration of sodium (metasilicate), a severe corrosion reaction between the melt and oxide took place that resulted in a composite coating on the steel substrate. This high-temperature reaction accelerated the formation of ionic charges from the steel base and promoted oxidation. However, friction and wear reduction is proportional to an increase in the sodium oxide fraction. Metasilicate (1:1) exhibited excellent lubricity under the hot frictional test at 920 °C compared to other lubricants. It was due to the formation of the sodium-saturated surfaces and an amorphous silica layer, which was associated with the high-temperature reactivity of sodium toward the oxide surface. In addition, the NaFeO2-Fe2O3 composite film, as the reaction product of individual sodium charge and oxide, plays a significant role in maintaining the tribofilm stability for metasilicate, which was not present for disilicate. This study advances the understanding of how sodium-containing compounds perform oxidation prevention and generate lubricity at hot rubbed surfaces.
RESUMEN
Layered double hydroxides (LDHs) are promising materials for lubrication. However, the underlying mechanism that leads to the low friction of the material is not well-understood. In this study, density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been used to study the reduced friction mechanism of MgAl-LDH. Our results indicate that the introduction of trivalent cations has a significant impact on the friction reduction of the LDH. Besides, the lateral force shows a strong correlation with the coverage of the hydroxyl group on the surface. By using AIMD simulation, we show that the water/hydroxide molecules interact with the surface through strong hydrogen bonds that confine the movement and the orientation of the intercalated molecules on the surface. Furthermore, the friction is reduced when the water thickness is increased. The reaction pathways of water with the LDH surface has been investigated using well-tempered metadynamics simulation. We found that the LDH can promote proton transfer, leading to the formation of hydroxide intermediates (OH), which then chemically adsorb on the surface. The chemical adsorption of the hydroxide intermediates can cleave the O-H bonds on the LDH surface.
RESUMEN
In this paper, density functional theory simulations were conducted to investigate the structural adaptation of sodium borates xNa2O·(100-x)B2O3 (x = 25, 33, 50, and 60 mol %) during the compression/decompression between 0 and 10 GPa. The sodium borates are confined between two Fe2O3 substrates and undergo the compression by reducing the gap between the two surfaces. The results reveal the borate response to the load through a two-stage transformation: rearrangement at low pressure and polymerization at high pressure. The pressure required to initiate the polymerization depends directly on the portion of fourfold-coordinated ([4]B) boron in the sodium borates. We found that the polymerization occurs through three different mechanisms to form BO4 tetrahedra with surface oxygen and nonbridging and bridging oxygen. The electronic structure was analyzed to understand the nature of these mechanisms. The conversions from BO3 to BO4 are mostly irreversible as a large number of newly formed BO4 remain unchanged under the decompression. In addition, the formation of a sodium-rich layer can be observed when the systems were compressed to high pressure. Our simulation provides insight into sodium borate glass responses to extreme condition and the underlying electronic mechanisms that can account for these behaviors.