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Shear behavior of CoCrFeNiCuTix high-entropy alloys based on molecular dynamics simulations
- 1 Fujian University of Technology
- 2 Fujian University of Technology
* Author to whom correspondence should be addressed.
Abstract
This study uses molecular dynamics simulations to systematically explore the effects of Ti content, temperature, and shear strain rate on the shear deformation behavior of CoCrFeNiCuTix high-entropy alloys. The results show that, at the same temperature and shear strain rate, the shear modulus increases with the increase in Ti content, while the shear strength remains unaffected. For the equiatomic CoCrFeNiCuTi high-entropy alloy, both the shear modulus and shear strength decrease linearly as the temperature rises. However, as the shear strain rate increases, the shear modulus remains mostly unchanged, but the shear strength shows a significant increase.
Keywords
CoCrFeNiCuTi high-entropy alloy, molecular dynamics simulation, shear deformation, Ti content, shear strain rate
[1]. Yeh, J.W., Chen, S.K., Lin, S.J., Gan, J.-Y., Chin, T.S., Shun, T.T., Tsau, C.H., & Chang, S.Y. (2004). Nanostructured high-entropy alloys with multiple principal elements: Novel alloy design concepts and outcomes. Advanced Engineering Materials, 6(5), 299-303.
[2]. Mei, S., Yan, L., & Cai, Z. (2025). Effect of cryogenic treatment time on the microstructure and tribological properties of Al0.5CoCrFeNb0.5Ni high-entropy alloys. China Surface Engineering, 1-16.
[3]. He, Y. X., Liu, H. X., Li, M. Y., Liu, X. D., & Li, J. S. (2024). Effect of Ti content on the microstructure and mechanical properties of Co39.2Ni39.2Al21.6-xTix dual-phase high-entropy alloys. Materials Development and Applications, 39(05), 55-62.
[4]. Raman, L., Anupam, A., Karthick, G., Berndt, C. C., Ang, A. S. M., Murty, S. V. S. N., Fabijanic, D., Murty, B. S., & Kottada, R. S. (2025). High temperature deformation behavior and microstructural evolution of an ultrafine-grained and multiphase CrMoNbTiW refractory high entropy alloy. Acta Materialia, 289, 120841.
[5]. Qiu, H., Dong, Z., Feng, L. T., Lin, G. P., Wu, L. H., Le, Y. S., Yan, X. C., & Liu, M. (2025). Study on the effect of laser energy density on the wear and mechanical properties of FCC+BCC dual-phase eutectic high-entropy alloys. Materials Research and Applications, 19(01), 155-163.
[6]. Cui, K. J., Wang, J. G., Wang, H. F., Xing, X. G., Xiao, G. S., & Jia, Y. W. (2025). Preparation, microstructure, and mechanical properties of Mo and CoCrFeNiMn high-entropy alloy hard coatings. Journal of High Pressure Physics, 1-15.
[7]. Yang, J., Li, H., & Li, H. (2025). Effects of irradiation on the microstructure and mechanical properties of AlxCrMoNbZr high-entropy alloy coatings. Materials Review, 1-13.
[8]. Wang, Y., Li, A., & Wei, S. (2021). Research status of preparation methods for high-entropy alloys. Information Record Materials, 22(05), 14-17.
[9]. Li, Y. (2018). Study on the microstructure and properties of CoCrFeNiCuxTi0.3 multicomponent high-entropy alloys. (Doctoral dissertation, Jiangsu University of Science and Technology).
[10]. Miao, Z., Zhu, F., & Liu, Q. (2020). Study on the microstructure and corrosion resistance of CoCrFeNiCuTix high-entropy alloys. Powder Metallurgy Technology, 38(01), 10-17.
[11]. Shi, H. F., Li, D. C., Bai, Y., Zhang, Z. Q., Jin, X., & Li, Y. F. (2024). Influence of Ti content on the microstructure and properties of CoCrFeNiCuTix high-entropy alloy coatings by argon arc cladding. Journal of Materials Heat Treatment, 45(03), 82-89.
[12]. Mendelev, M. I., Underwood, T. L., & Ackland, G. J. (2016). Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium. The Journal of Chemical Physics, 145(15), 154102.
[13]. Farkas, D., & Caro, A. (2018). Model interatomic potentials and lattice strain in a high-entropy alloy. Journal of Materials Research, 33(12), 1-15.
[14]. Halicioğlu, T., & Pound, G. M. (1975). Calculation of potential energy parameters from crystalline state properties. physica status solidi (a), 30(2), 619-623.
[15]. Filippova, V. P., Kunavin, S. A., & Pugachev, M. S. (2015). Calculation of the parameters of the Lennard-Jones potential for pairs of identical atoms based on the properties of solid substances. Inorganic Materials: Applied Research, 6(1), 1-8.
[16]. Li, P., Roberts, B. P., Chakravorty, D. K., & Merz, K. M., Jr. (2015). Rational design of particle mesh Ewald compatible Lennard-Jones parameters for +2 metal cations in explicit solvent. University of Florida.
[17]. Brandt, E. G., & Lyubartsev, A. P. (2013). Systematic optimization of a force field for classical simulations of TiO₂-water interfaces. Journal of Chemical Theory and Computation.
Cite this article
Liu,Y.;Xin,D. (2025). Shear behavior of CoCrFeNiCuTix high-entropy alloys based on molecular dynamics simulations. Advances in Engineering Innovation,16(4),11-17.
Data availability
The datasets used and/or analyzed during the current study will be available from the authors upon reasonable request.
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