Eur. Phys. J. Plus (2022) 137: 360
https://doi.org/10.1140/epjp/s13360-022-02551-8

Regular Article

Evaluation of mechanical properties of multilayer graphyne-based structures as anode materials for lithium-ions batteries

¹ State Key Laboratory of Powder Metallurgy, College of Chemistry and Chemical Engineering, Central South University, 410083, Changsha, China
² Department of Physical Chemistry, Sharif University of Technology, Tehran, Iran
³ Department of Mechanical Engineering, Yasouj University, Yasouj, Iran
⁴ Department of Physics and Energy Engineering, Amirkabir University of Technology, Tehran, Iran

^a roya-momen@csu.edu.cn
^f xji@csu.edu.cn

Received: 3 January 2022
Accepted: 2 March 2022
Published online: 18 March 2022

Abstract

Among various two-dimensional carbon allotropes, graphyne has received extensive research attention with outstanding physical features and excellent application prospects for energy storage systems, specifically lithium-ion batteries anode. The mechanical characteristic of the anode affects the performance and durability of the battery during charge/discharge cycles. Therefore, this research investigates the mechanical properties of $\mathrm{\alpha }$-, $\mathrm{\beta }$-, and $\mathrm{\gamma }$-graphyne multilayer configurations using the molecular dynamics (MD) simulation approach. The results demonstrate that the mechanical properties of multilayer graphyne do not significantly depend on carbon layers; however, as the layer numbers increase, fracture stress and strain decrease approximately in both sheets with armchair and zigzag configurations, while armchair types are slightly more. In the fracture mechanism, brittle behavior is observed for both types, but the fracture occurs faster in the zigzag type because of the bond arrangement. Among multilayer graphyne-based structures, $\mathrm{\alpha }$-graphyne owing to the maximum and $\mathrm{\gamma }$-graphyne due to the minimum percentages of acetylenic linkages, exhibit the lowest and the highest Young’s modulus, respectively. This behavior is also observed for fracture stresses. By increasing the layer numbers from one to four, Young’s modulus of multilayer configuration shows an increasing margin. After 5 layers, Young’s modulus is primarily independent of layer number because the two-dimensional structures evolve to three-dimensional configurations. The 10% strain is the allowable zone value for applying strain to multilayer structures to increase the ability to store the charge carriers. The multilayer anode configuration will yield and collapse for more than this value. The results of this paper introduce mechanical characteristics of multilayer graphyne-based sheets as promising candidates to design lithium-ion batteries anode.