Using density functional theory to model corrosion processes in biodegradable alloys Zn-1%Ag-Cu AND Zn-4%Ag-Cu
Authors
V.A. Bryzgalov
Ufa University of Science and Technology
A.A. Kistanov
Ufa University of Science and Technology
E.A. Korznikova
Ufa University of Science and Technology
Keywords:
lattice distortion, biodegradable alloys, density functional theory, adsorption, corrosion of alloys
Abstract
Corrosion properties are critical for bioresorbable alloys. The most popular at the moment are Zn-based alloys alloyed with such elements as Ag or Cu. Since corrosion resistance is usually assessed only by calculating mass loss and corrosion rate, it is important to evaluate the processes occurring at the alloy surface at the atomic level, in particular adsorption and lattice distortion. For this purpose, an approach based on density functional theory (DFT) was used, which is an effective tool for studying the structure of the alloy and the processes occurring on its surface. The alloy Zn-n%Ag-Cu (n = 1, n = 4) was studied, in particular, aspects of asymmetry when adding Ag atoms to the alloy were described, as well as the adsorption of the O2 molecule on the surface of the alloy. This work is a study that sheds light on the corrosion behavior of Zn-Ag-Cu alloys, providing important knowledge about the corrosion mechanisms of zinc alloys, which is useful for the development of biodegradable implants with improved structure and performance
