Modeling of the Structural State of Amorphous Phases of the Nano-Sized Al2O3 Produced by Different Synthesis Methods

The paper examines the structural state of the Al2O3 alloy nanopowders synthesized by different methods: electron beam evaporation, hydrolysis, and plasma-chemical method. X-ray structural analysis demonstrated that Al2O3 nanopowders synthesized by different methods are in X-ray amorphous and semi-amorphous states. These synthesis methods stimulate the creation of amorphous structures with different specific surfaces. The structural state of the Al2O3 alloy was studied by methods of X-ray structural analysis and simulation modeling. In order to identify the internal structure, modeling of the amorphous state of the elementary cell of the Al2O3 phase was performed within molecular dynamics. As a result of full-profile refinement of parameters of the model phases of Al2O3 nanopowders, complete structural information was identified for the synthesized Al2O3 alloys. It was shown from first principles that the cells of X-ray amorphous Al2O3 turned out to be highly stable. Researchers identified the parameters of elementary cells, spatial distribution of atoms, and node occupancy. It was shown that specific surface increases in the Al2O3 alloy nanopowders with the increase in bond energy of atoms in the cell.