Analytical Expressions for Bulk Modulus of Fullerene C60 in Case of Nonlinear Volumetric Deformations

Nguyen Van Thang; Nguyen Hoang Oanh, Bui Huy Kien, Vu Duc Luong, Pham Duc Hung

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Published Jun 25, 2024
DOI: https://doi.org/10.25073/2588-1124/vnumap.4889

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VAN THANG, Nguyen et al. Analytical Expressions for Bulk Modulus of Fullerene C60 in Case of Nonlinear Volumetric Deformations. VNU Journal of Science: Mathematics - Physics, [S.l.], v. 40, n. 2, june 2024. ISSN 2588-1124. Available at: <https://js.vnu.edu.vn/MaP/article/view/4889>. Date accessed: 27 dec. 2024. doi: https://doi.org/10.25073/2588-1124/vnumap.4889.
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Vol 40 No 2
Section
Original Articles

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Abstract

The aim of this work is to establish the bulk modulus expressions of fullerene C60 in both linear and nonlinear deformation cases. The Lennard-Jones potential energy is used to calculate the bonding forces between carbon atoms. The research results reveal a formula demonstrating the dependence of the bulk modulus on the volume of the fullerene in the case of significant volume deformation (nonlinear case). Consequently, the bulk modulus of fullerene C60 can be determined basing on the volume deformation ratio. A comparison between the bulk modulus in general case (large deformation - nonlinear) and specific case (small deformation - linear) has been made. The results obtained through the Finite Element Method (FEM) and Density function theory (DFT) have affirmed the accuracy of the research results.

Keywords: Fullerene C60, bulk modulus, nonlinear deformation, linear deformation, expression of the bulk modulus.

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