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has been cited by the following article:

• TITLE: Interaction of Molecules of Phosphorus-Containing Inorganic Additives with Iron Surface: Quantum-Chemical Analysis and Tribotechnical Testing

  AUTHORS: Yuri F. Migal, Vladimir I. Kolesnikov, Maria A. Savenkova, Daria N. Solodovnikova

  KEYWORDS: Phosphorowolframates of Alkaline Metals; Quantum-Chemical Analysis; Adsorptive Complex; Wear Resistance

  JOURNAL NAME: Advances in Materials Physics and Chemistry, Vol.3 No.6, October 17, 2013

  ABSTRACT: Сondensed phosphates of metaphosphatic structure with the equal relation of metal oxide and phosphorus pentoxide are promising inorganic oleophilic antifrictional, antiwear and anti-seize, heat-resistant and eco-friendly additives to greases. We study in detail one group of these compounds, phosphorowolframates of alkaline metals MIPWO6 (MI = Li, Na, K, Rb, Cs), by using the ADF software package based on the DFT approach. Three stages of interaction of molecules of these substances with an iron surface are investigated: change of the shape of molecules near a surface, formation of the adsorptive complex and its disintegration. It is shown that a strong covalent binding between molecules of phosphorowolframates and a surface appears in the course of adsorption. High strength of this binding and also low inner strength of the chain and its flexibility provide effective protection of iron surface against wear. It is also found that at adsorption of phosphorowolframates on an iron surface, there is a change of local structure of the surface.