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Phase stability and mechanical properties of senary high entropy transition metal carbides via a first-principles study.

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Title: Phase stability and mechanical properties of senary high entropy transition metal carbides via a first-principles study.
Authors: Li, Tianmin1,2 (AUTHOR), Chen, Lei1,2 (AUTHOR) chenleihit@hit.edu.cn, Liu, Qinchen1,2 (AUTHOR), Li, Ya2,3 (AUTHOR), Kong, Qingyi2,4 (AUTHOR), Liao, Xianfeng1,2 (AUTHOR), Huo, Sijia2,4 (AUTHOR), Wang, Yujin1,2,4 (AUTHOR) wangyuj@hit.edu.cn, Egorova, Yulia5 (AUTHOR), Kirill, Podbolotov5 (AUTHOR)
Source: Ceramics International. Apr2026:Part A, Vol. 52 Issue 9, p11779-11789. 11p.
Subjects: Phase equilibrium, Elastic constants, Hardness, Conduction electrons, Fracture toughness, Mechanical behavior of materials, Transition metal carbides
Abstract: The phase stability and elastic constants of senary high-entropy transition metal carbide ceramics (HECs) have been studied. Forty-three systems exhibit good single-phase stability. The mechanical properties of these systems have been predicted through the calculation of elastic constants. Among them, the (TiZrHfNbTaW)C system is predicted to exhibit excellent combined hardness and fracture toughness, and the (VNbTaCrMoW)C system exhibits intrinsic ductility. The calculated Vickers hardness and fracture toughness of (TiZrHfNbTaW)C are 27.11 GPa and 4.98 MPa · m1/2. Correspondingly, the experimental Vickers hardness and fracture toughness for (TiZrHfNbTaW)C are 24.03 ± 1.02 GPa and 3.76 ± 0.41 MPa m1/2, respectively. The calculation results also indicate that the resistance to fracture of HECs correlates with their valence electron concentration (VEC). The fracture toughness initially increases with VEC and then decreases, reaching optimal value at a VEC of 9.0. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:The phase stability and elastic constants of senary high-entropy transition metal carbide ceramics (HECs) have been studied. Forty-three systems exhibit good single-phase stability. The mechanical properties of these systems have been predicted through the calculation of elastic constants. Among them, the (TiZrHfNbTaW)C system is predicted to exhibit excellent combined hardness and fracture toughness, and the (VNbTaCrMoW)C system exhibits intrinsic ductility. The calculated Vickers hardness and fracture toughness of (TiZrHfNbTaW)C are 27.11 GPa and 4.98 MPa · m1/2. Correspondingly, the experimental Vickers hardness and fracture toughness for (TiZrHfNbTaW)C are 24.03 ± 1.02 GPa and 3.76 ± 0.41 MPa m1/2, respectively. The calculation results also indicate that the resistance to fracture of HECs correlates with their valence electron concentration (VEC). The fracture toughness initially increases with VEC and then decreases, reaching optimal value at a VEC of 9.0. [ABSTRACT FROM AUTHOR]
ISSN:02728842
DOI:10.1016/j.ceramint.2026.01.335