Cauchy Pressure and Valence Electron Concentration Dominated Hardness of Multi-principal Element Carbides Ceramics
Zhigang Ding （ Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China ）
Weian Zhu （ Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China ）
Junhao Su （ Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China ）
Xuexi Wang （ Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China ）
Yicheng Wang （ Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China ）
Gaoyuan Zhang （ Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China ）
https://doi.org/10.37155/2717-526X-71-54230Abstract
Recent studies indicate that multi-principal element carbides (MPECs) ceramics can simultaneously possess high hardness and high toughness, which have potential applications in industrial fields. Nevertheless, microstructural origins of the excellent hardness and toughness combination remain unclear. In present study, the hardness of 38 derivatives based on (Ti-Zr-Hf-V-Nb-Ta)C MPECs were researched by density functional theory calculations. We found that that the non-linear equation combination by Cauchy pressure Pc and valence electron concentration (VEC) show high prediction accuracy (R2 = 0.91) with DFT values. The multivariate regression surface of hardness reveals that high hardness is often associated with high VEC and low Cauchy pressure, which can be used to predict the hardness of MPECs.
Keywords
Multi-principal element carbides; Hardness; Elastic properties; Cauchy pressure; Density functional theoryFull Text
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Copyright © 2025 Zhigang Ding, Weian Zhu, Junhao Su, Xuexi Wang, Yicheng Wang, Gaoyuan Zhang
Publishing time:2025-03-17
This work is licensed under a Creative Commons Attribution 4.0 International License
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