Computer implementation of the method for electrolytic production of thin films for biomedical applications: short review

Abstract

<abstract> <p>Optimizing the electrodeposition process condition requires considerable effort and time. The use of modeling and simulations can largely solve this problem. This short review is focused on the development of mathematical models and molecular dynamics simulations, which can be used to predict the electrodeposition of thin silicon and silicon carbide films using the KCl-KF-KI electrolyte. The use of computer simulations to obtain thin films of silicon nitride and silicon dioxide is considered. Silicon, silicon dioxide, silicon nitride, and silicon carbide are important biomedical materials. Additionally, we consider modeling the decomposition process of various precursors used as sources of Si⁴⁺ and C⁴⁺ ions for electrolytic deposition. The calculation of various physical properties of crystalline silicon and important modifications of silicon carbide, including the thermal conductivity, surface diffusion coefficients, and a detailed structure determined by constructing Voronoi polyhedra, are discussed. A computer model allows one to explore the use of “a defective silicene/silicon carbide” hybrid material as a lithium-ion battery anode. The possibilities for solving problems of processes optimization in modern methods for producing biomedical materials are discussed.</p> </abstract>