Study on the Effect of Ce Doping Concentration on the Kinetics of Graphene Formation

Weifu Cen; Xin He

doi:10.54691/pgdq5z31

Authors

Weifu Cen
Xin He

DOI:

https://doi.org/10.54691/pgdq5z31

Keywords:

Ce-doped; Graphene; Molecular Dynamics; Mean Azimuth Shift; Radial Distribution Function.

Abstract

The thermodynamic and kinetic processes of Ce-doped graphene were simulated by the method of first-principles molecular dynamics. The structural optimization and annealing, the kinetic properties of Ce-doped graphene composites were calculated by the classical mechanics Forcite module. The results show that with the increase of Ce doping concentration, the order of the radial distribution function in the system increases and presents a state of aggregation. According to the analysis of mean azimuth shift function, the mean square displacement (MSD) value of Ce doped graphene composite increases with the increase of doping concentration, and the corresponding diffusion coefficient also increases. The research of gyration radius and gyration evolution radius shows that with the increase of temperature and doping concentration, the gyration evolution radius of atoms becomes shorter and shorter, indicating that the interatomic force in the system is enhanced and the range of activity is shortened. Combined with the analysis of local cluster structure, it can be seen that the maximum cluster size and number of Ce doped graphene composites do not change significantly with the increase of doping concentration, indicating that Ce atom doping will improve the order in the system, increase the diffusion coefficient and enhance the interaction force between atoms. The paper aims to reduce the error between the theoretical properties and the actual properties, and provide a theoretical basis for the development of new materials with excellent properties.

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