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the importance of not only plastic, but also elastic deformation for the corrosion
and corrosive-mechanical degradation of aluminium alloys.
Also for the first time we have provided the theoretical basis for the
inhibitory ability of surface-active rhamnolipid biocomplex on the aluminium
alloys under the conditions of constant formation of new surfaces, i.e., during
tribocorrosion. In addition, we have unraveled the formation of stable complexes
between rhamnolipids and aluminium ions, which could form a barrier organic
layer on the metal surface thereby preventing its corrosive dissolution. Moreover,
we have predicted the mechanism of the synergic interaction between the
rhamnolipid and calcium and zinc phosphates, which improves their solubility and
3-
formation of PO 4 anions thus reinforcing the inhibitory effect.
By calculating the structure along with electronic and energetic
characteristics of clinoptilolite (zeolite) clusters, we have established the
reinforcement effect on activity of the electron-donor centers of these clusters
modified with calcium ions and also on their ability to absorb hydrogen ions. This
explains the experimental data suggesting higher anti-corrosive properties of Ca-
modified zeolite as compared to Zn-modified zeolite on the aluminium alloys.
Using quantum-chemical methods we have determined the precise
mechanism of how the components of the corrosive environment influence the
contacting surfaces of metallic clusters. It has been established that the change in
the energy of the contact interactions in metallic clusters in the environment
happens due to the redistribution of the surface charge or electron density in the
energetically favorable three-centred and bridged configurations of clusters, in
which the environmental components are absorb. This data confirms the postulates
of the theory of structural-thermal surface activation during tribocorrosion.
We have proposed a novel method of theoretical evaluation and prediction
of the corrosive-morphological stability of binary metal nanoparticles using, on
one hand, the density functional method which takes into account the correlation
effects important for transition metals, but on the other hand, accounting for
structure relaxation of model nanoclusters by molecular-dynamic method. The