Phase stability,mechanical and thermodynamic properties of (Hf,Zr, Ta,M)B2 (M= Nb,Ti, Cr,W) quaternary high-entropy diboride ceramics via first-principles calculations |
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| Affiliation: | 1. School of Mechanical Engineering, University of Science and Technology Beijing, Beijing, 100083, China;2. Key Laboratory of Cryogenics, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing, 100190, China;3. Key Laboratory of Fluid Interaction with Material, Ministry of Education, Beijing, 100083, China;1. School of Materials Science and Engineering, Hebei Univeristy of Technology, Tianjin 300130, China;2. School of Computer Science and Engineering, Hebei Univeristy of Technology, Tianjin 300130, China;1. Dipartimento di Ingegneria Meccanica, Chimica, e dei Materiali, Unità di Ricerca del Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Università degli Studi di Cagliari, via Marengo 2, 09123 Cagliari, Italy;2. Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari, Via Vienna 2, 07100 Sassari, Italy;3. International Research Centre in Critical Raw Materials-ICCRAM, University of Burgos, Plaza Misael Bañuelos s/n, 09001 Burgos, Spain;1. Department of Quantum Science and Energy Engineering, Graduate School of Engineering, Tohoku University, 6-6-01-2, Aramaki-aza-Aoba, Aoba-ku, Sendai, 980-8579, Japan;2. Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi, 980-8577, Japan;3. RIKEN, 2-1 Hirosawa, Wako, Saitama, 351-0198, Japan;1. Faculty of Materials Science & Engineering, Kunming University of Science & Technology, Kunming, 650093, Yunnan Province, PR China;2. Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science & Technology, Kunming, 650093, Yunnan Province, PR China;3. Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, Yunnan Province, 650000, PR China |
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| Abstract: | As the high-entropy design concept applied to the diboride ceramic system, high-entropy diboride ceramics with a wide range of composition control, is expected to become a new high-performance material for extreme high-temperature environments. Herein, the effects of four transition metal elements (Nb, Ti, Cr, W) on the phase stability and properties of (Hf, Zr, Ta)B2-based high-entropy diboride ceramics are systematically investigated via the first-principles calculations. All components were identified as thermodynamically, mechanically and dynamically stable from enthalpy of formation, elastic and phonon spectrum calculations. Among these, compared with the (Hf, Zr, Ta)B2 ceramics, the addition of Nb and Ti on the metal sublattice is beneficial to improve the mechanical properties of ceramics, including Young's modulus, hardness and fracture toughness, while the introduction of Cr and W weakens the strength of covalently and ionic bonds inside the material, reducing its mechanical properties. The predicted thermophysical properties show that the high-entropy diboride ceramics containing Nb and Ti have better high-temperature comprehensive performance, including higher Debye temperature, thermal conductivity and lower thermal expansion characteristics, which is conducive to the application in extreme high-temperature environments. This research will provide important guidance for the design and development of new high-performance high-entropy diboride ceramics. |
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| Keywords: | High-entropy diboride ceramic First-principle Electronic property Mechanical property Thermodynamic property |
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