TY - JOUR

T1 - Molecular Dynamics Simulation of Thin Silicon Carbide Films Formation by the Electrolytic Method

AU - Galashev, Alexander

AU - Abramova, Ksenia

N1 - This work is partly supported by Government of Russian Federation [the State Assignment No. 075-03-2022-011 of 14/01/2022 (FEUZ-2020-0037)], and is partly executed in the frame of the scientific theme of Institute of high-temperature electrochemistry UB RAS, number FUME-2022-0005, registration number 122020100205-5.

PY - 2023

Y1 - 2023

N2 - Silicon carbide is successfully implemented in semiconductor technology; it is also used in systems operating under aggressive environmental conditions, including high temperatures and radiation exposure. In the present work, molecular dynamics modeling of the electrolytic deposition of silicon carbide films on copper, nickel, and graphite substrates in a fluoride melt is carried out. Various mechanisms of SiC film growth on graphite and metal substrates were observed. Two types of potentials (Tersoff and Morse) are used to describe the interaction between the film and the graphite substrate. In the case of the Morse potential, a 1.5 times higher adhesion energy of the SiC film to graphite and a higher crystallinity of the film was observed than is the case of the Tersoff potential. The growth rate of clusters on metal substrates has been determined. The detailed structure of the films was studied by the method of statistical geometry based on the construction of Voronoi polyhedra. The film growth based on the use of the Morse potential is compared with a heteroepitaxial electrodeposition model. The results of this work are important for the development of a technology for obtaining thin films of silicon carbide with stable chemical properties, high thermal conductivity, low thermal expansion coefficient, and good wear resistance. © 2023 by the authors.

AB - Silicon carbide is successfully implemented in semiconductor technology; it is also used in systems operating under aggressive environmental conditions, including high temperatures and radiation exposure. In the present work, molecular dynamics modeling of the electrolytic deposition of silicon carbide films on copper, nickel, and graphite substrates in a fluoride melt is carried out. Various mechanisms of SiC film growth on graphite and metal substrates were observed. Two types of potentials (Tersoff and Morse) are used to describe the interaction between the film and the graphite substrate. In the case of the Morse potential, a 1.5 times higher adhesion energy of the SiC film to graphite and a higher crystallinity of the film was observed than is the case of the Tersoff potential. The growth rate of clusters on metal substrates has been determined. The detailed structure of the films was studied by the method of statistical geometry based on the construction of Voronoi polyhedra. The film growth based on the use of the Morse potential is compared with a heteroepitaxial electrodeposition model. The results of this work are important for the development of a technology for obtaining thin films of silicon carbide with stable chemical properties, high thermal conductivity, low thermal expansion coefficient, and good wear resistance. © 2023 by the authors.

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U2 - 10.3390/ma16083115

DO - 10.3390/ma16083115

M3 - Article

VL - 16

JO - Materials

JF - Materials

SN - 1996-1944

IS - 8

M1 - 3115

ER -