POSITION-DEPENDENT MECHANICAL PROPERTIES OF GRAPHENE IN AlCrFeCuNi HIGH-ENTROPY ALLOY DURING NANOINDENTATION
Abstract
This study investigates the nanoindentation behavior of pure AlCrFeCuNi high-entropy alloy (HEA) and AlCrFeCuNi HEA/graphene composites through molecular dynamics simulations, with an emphasis on the effect of graphene embedding depth. Compared to the pure AlCrFeCuNi HEA, AlCrFeCuNi HEA/ graphene composites exhibit significantly improved mechanical response when graphene is positioned near the surface. Specifically, both the indentation load and contact pressure increase, and the measured hardness values are significantly higher. As the embedding depth increases from 10 Å to 60 Å, the strengthening effect diminishes, and the hardness of the composite approaches that of the pure AlCrFeCuNi HEA. Analysis of shear strain and dislocation evolution reveals that the embedded graphene layer effectively suppresses the propagation of plastic deformation, acting as a mechanical barrier. The total dislocation length decreases with deeper graphene placement, confirming its role in limiting subsurface damage.
References
N.F. Lone, F. Czerwinski, D. Chen, Present challenges in development of lightweight high entropy alloys: A review. Applied Materials Today, 2024, 39, 102296.
S. Ragunath, N. Radhika, B. Saleh, Advancements and future prospects of additive manufacturing in high-entropy alloy applications. Journal of Alloys and Compounds, 2024, 174859.
Q. Zhao, J. Li, Q. Fang, H. Feng, Effect of Al solute concentration on mechanical properties of AlxFeCuCrNi high-entropy alloys: A first-principles study. Physica B: Condensed Matter, 2019, 566, pp. 30-37.
G.Q. Huang, T. Sun, F.Q. Meng, X.W. Jiang, T.H. Chou, J. Ju, J. Gan, T. Yang, M.S. Li, Z.K. Shen, Microstructural evolution and wear behavior of friction stir processed L12 strengthened AlFeCrCuNitype high-entropy alloy. Materials Characterization, 2024, 216, 114250.
J. Wei, M. Sajjad, J. Zhang, D. Li, Z. Mao, The rise of novel 2D materials beyond graphene: a comprehensive review of their potential as supercapacitor electrodes. Surfaces and Interfaces, 2023, 42, 103334.
W. Ye, Y. Shi, Q. Zhou, M. Zhang, H. Wang, W. Liu, Layer thickness dependent deformation mechanisms of graphene/high entropy alloy laminates upon nano-mechanical contact. Materials Science and Engineering: A, 2024, 911, 146951.
X. Liu, L. Chang, T. Ma, C. Zhou, Molecular dynamics simulation of tension and compression deformation behavior in CoCrCuFeNi high-entropy alloy: effects of temperature and orientation. Materials Today Communications, 2023, 36, 106523.
N.S.S. Singh, A.B.M. Ali, S. Babadoust, R.A. Hussein, S. Salahshour, S. Baghaei, S.M. Sajadi, Mechanical performance of aluminum/copper/aluminum nanocomposite at different temperatures using molecular dynamics simulation. Composites Part C: Open Access, 2025, 16, 100572.
M. Tang, F. Shuang, P. Xiao, Enhanced fast inertial relaxation engine (FIRE) for multiscale simulations. Computational Materials Science, 2024, 244, 113234.
A.P. Thompson, H.M. Aktulga, R. Berger, D.S. Bolintineanu, W.M. Brown, P.S. Crozier, P.J. In’t Veld, A. Kohlmeyer, S.G. Moore, T.D. Nguyen, LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Computer physics communications, 2022, 271, 108171.
S. Li, W.-T. Ye, Y.-R. Shi, Q. Zhou, Y.-N. Chen, T. Guo, Y.-X. Liu, L.-C. Zhang, H.-F. Wang, Atomistic simulation and experimental verification of tribological behavior of high entropy alloy/graphene composite coatings. Surface and Coatings Technology, 2023, 467, 129683.
D.-Q. Doan, A.-V. Pham, N.-C. Vu, T.-L. Nguyen, H.-C. Vu, V.-T. Chu, Mechanical performance and deformation mechanisms of AlCrFeCuNi high-entropy alloy/graphene nanocomposites. Composites Communications, 2025, 53, 102211.
A. Stukowski, Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Modelling and simulation in materials science and engineering, 2009, 18, 015012.
F. Leng, L. Liu, P. Lv, J. Zhang, Y. Zhao, Effect of temperature on tensile properties of a thirdgeneration low-cost single crystal superalloy: experiments and molecular dynamics simulations. Materials Science and Engineering: A, 2025, 147956.
