Effect of Pore Size Parameters for Mechanisms of Nanofilm Coatings on Substrates of Porous Alumina

The modelling technique for the formation of epitaxial nanofilms based on a matrix of porous alumina is proposed. The formulation of the problem is given and the equations of the many-particle potential are described corresponding to the modified immersed atom method. The deposited nanofilms were formed by the atoms of ferrum, gold, germanium, silver, gallium and palladium. The investigations carried out have shown the presence of various mechanisms for the formation of nanofilms on porous substrates, depending on the type of epitaxial atoms. The pore was almost completely filled with the deposited atoms in some cases, the pore remained open in other cases. Single atoms reached the bottom of the pore for all types of atoms. The most complete and dense pore filling was observed when applying gallium atoms to the substrate. Porous substrates with applied nanofilms can be considered as an array of quantum dots and used to obtain optical and electrical effects. The active growth of the number of atoms in the pore takes place in the initial periods of time when Silting gallium atoms coatings with pores of different sizes was investigated. Further Silting pores is accompanied by the restructuring of the atomic structure, which corresponds to the stabilization of dependencies and a small decrease in the percentage of gallium atoms penetrating into the pores. Stabilization of the center of mass of deposited atoms is occurred at different depths pores. The center of mass is formed above the middle of the depth of the pore to pore radius 2-3 nm. The center of mass starts to form at one place near the middle of the depth of the pores with increasing pore size. The described techniques and the results obtained can be applied to the development of new promising layered composites based on porous substrates, to study their characteristics, and also to design nanofilms and prediction algorithms for properties.

Keywords

simulation; molecular dynamics; modified embedded atom method; nanofilms; porous alumina.

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