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Fundamental molecular issues in lubrication chemistry were reviewed under categories of solution chemistry, contact chemistry and tribochemistry. By introducing the Density Functional Theory(DFT)-derived chemical reactivity parameters (chemical potential, electronegativity, hardness, softness and Fukui function) and related electronic structural principles (electronegativity equalization principle, hard-soft acid-base principle, and maximum hardness principle), their relevancy to lubrication chemistry was explored. It was suggested that DFT, theoretical, conceptual and computational, represents a useful enabling tool to understand lubrication chemistry issues prior to experimentation and the approach may form a key step in the rational design of lubrication chemistry via computational methods. It can also be optimistically anticipated that these considerations will gestate unique DFT-based strategies to understand sophisticated tribology themes, such as origin of friction, essence of wear, adhesion in MEMS/NEMS, chemical mechanical polishing in wafer manufacturing, stress corrosion, chemical control of friction and wear, and construction of designer tribochemical systems

Abstract:It is well-documented that certain oxides (such as Re 2 O 7 , B 2 O 3, MoO 3 , V 2 O 5 , etc.) can provide friction coefficients of 0.1-0.3 to sliding surfaces at elevated temperatures and thus they are often referred to as lubricious oxides in the tribology literature. In a recently proposed crystal chemical model, Erdemir was able to establish a close correlation between the reported friction coefficients of such oxides and their ionic potentials [1]. In the present paper, we expand on this original concept and explore the relevance of two other quantum chemical parameters, electronegativity and chemical hardness, to the lubricity of solid oxides. These parameters have already been used by scientists to explain the nature of tribochemical interactions between various oil additives and sliding surfaces. It is conceivable that electronegativity and chemical hardness may also be strongly related to the extent of adhesive interactions and shear rheology of solid oxides and hence to their lubricity. The new results have confirmed that electronegativity, like ionic potential, is indeed a valid quantum chemistry parameter that can be used in predicting the lubrication behavior of solid oxides. Generally, the higher the electronegativity of the solid oxides is, the lower the friction coefficients will be. However, chemical hardness did not yield a similar trend. In light of these new findings, we propose some guidelines for the formulation of novel oxide or alloy systems that can lead to the formation of lubricious oxides at elevated temperatures. The findings of this study may pave the way for designer-based tribosystems in general and smart tribochemical systems in particular in future tribological applications such as dry machining.

The piston assembly (piston ring and cylinder bore) is one of the key parts of the internal combustion (IC) engine. Its performance will directly determine the performance of the whole engine. The piston assembly's tribological performance will be influenced by both its mechanical properties and the tribochemical interactions that take place on their surfaces. In this paper, three kinds of advanced stainless steel piston rings with a single nitrided layer, CrN coating on the nitrided layer and a B 4 C and CrN binary-layer coating on the nitrided layer, respectively, were employed. Their frictional behavior and wear performance, when sliding against the cast iron cylinder bore materials lubricated with two kinds of GF-3 category mineral-based engine oils (one of them blended with MoDTC friction modifier), were investigated on a SRV tribotester. The test conditions were set and maintained to simulate engine-operating conditions. SEM (Scanning Electron Microscopy) and EDX (Energy Dispersive X-ray spectroscopy) were employed to characterize the morphology and elemental composition of the wear tracks. Tribotests and analysis results indicate that changes in both the mechanical properties of the tribomate (piston coatings) and tribochemical interactions (formulation of engine oils) have an impact on the tribological performance of the piston assembly. Tribochemical interactions will have a more obvious influence on friction coefficients while the mechanical properties of the tribomate have a more obvious influence on wear.

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