Optimized Design of Quinary High-Entropy Transition Metal Carbide Ceramics Based on First Principles
Source abstract
Abstract
In this paper, we developed models for 21 quinary high-entropy transition metal carbide ceramics (HETMCCs), composed of carbon and the transition metals Ti, Zr, Mo, V, Nb, W, and Ta, employing the Special Quasirandom Structures (SQS) method. We investigated how the transition metal elements influence lattice distortion, mixing enthalpy, Gibbs free energy of mixing, and the electronic structure of the systems through first-principles calculations. The calculations show that 21 systems can form a stable single phase, among which (TiMoVNbTa)C5, (ZrMoNbWTa)C5, and (MoVNbWTa)C5 exhibit superior stability. The formation energy and migration energy of carbon vacancies in systems with strong single-phase stability were calculated to predict their radiation resistance. The formation energy of carbon vacancies is closely related to the types of surrounding transition metal elements, with values ranging between the maximum and minimum formation energies observed in binary transition metal carbides (TMCs). The range of migration energy for carbon vacancies is wider than that observed in TMCs, which can hinder their long-range migration and enhance the radiation resistance of the materials.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: High Entropy Alloys Studies · Advanced materials and composites · High-Temperature Coating Behaviors
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
National Key Laboratory for Precision Hot Processing of Metals, Harbin Institute of Technology, Harbin 150001, China
School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China
Funding
National Natural Science Foundation of China · National Key R&D Program of China
References (41)
Show source-provided references
1. Radiation Effects in Ceramics10.1016/0022-3115(94)90017-5 ↗
2. Materials Needs for Fusion, Generation IV Fission Reactors and Spallation Neutron Sources—Similarities and Differences10.1016/j.jnucmat.2004.04.016 ↗
3. Radiation Effects in Carbides: TiC and ZrC versus SiC10.1016/j.nimb.2013.11.046 ↗
4. Effects of Neutron Irradiation of Ti3SiC2 and Ti3AlC2 in the 121–1085 °C Temperature Range10.1016/j.jnucmat.2016.11.016 ↗
5. Effect of Neutron Irradiation on Defect Evolution in Ti3SiC2 and Ti2AlC10.1016/j.jnucmat.2015.10.030 ↗
6. Multiscale modelling of irradiation damage behavior in high entropy alloys10.1016/j.apmate.2023.100114 ↗
7. Outstanding Radiation Resistance of Tungsten-Based High-Entropy Alloys10.1126/sciadv.aav2002 ↗
8. Enhanced Radiation Tolerance of the Ni-Co-Cr-Fe High-Entropy Alloy as Revealed from Primary Damage10.1016/j.actamat.2020.06.027 ↗
9. Irradiation Effects in High-Entropy Alloys and Their Applications10.1016/j.jallcom.2022.166768 ↗
10. Modeling Refractory High-Entropy Alloys with Efficient Machine-Learned Interatomic Potentials: Defects and Segregation10.1103/PhysRevB.104.104101 ↗
11. Alloyed pleasures: Multimetallic cocktails
12. Research Progress of High Entropy Transition Metal Carbide Ceramics10.15541/jim20200366 ↗
13. Study on the Solid Solution Structures of High-Entropy Ceramics by Transmission Electron Microscopy10.15541/jim20200654 ↗
14. Microstructures and Mechanical Properties of (Nb0.25Mo0.25Ta0.25W0.25)C and (Nb0.2Mo0.2Ta0.2W0.2Hf0.2)C High-Entropy Carbide Ceramics Produced by Arc Melting10.1016/j.ijrmhm.2022.105859 ↗
15. Stability, Mechanical, and Thermodynamic Behaviors of (TiZrHfTaM)C (M = Nb, Mo, W, V, Cr) High-Entropy Carbide Ceramics10.1016/j.jallcom.2022.163868 ↗
16. Pressureless Sintering and Properties of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C High-Entropy Ceramics: The Effect of Pyrolytic Carbon10.1016/j.jeurceramsoc.2021.01.048 ↗
17. Oxidation Behavior of (NbTaZrW)C High-Entropy Carbide at 800–1000 °C10.1016/j.matchar.2022.111932 ↗
18. Oxidation Behaviours of High-Entropy Transition Metal Carbides in 1200 °C Water Vapor10.1016/j.jallcom.2019.152523 ↗
19. Oxidation Behavior of High-Entropy Carbide (Hf0.2Ta0.2Zr0.2Ti0.2Nb0.2)C at 1400–1600 °C10.1016/j.ceramint.2020.12.201 ↗
20. Progress in Densification and Toughening of High Entropy Carbide Ceramics10.1016/j.jmst.2023.03.034 ↗
21. High-Entropy Ceramics: Review of Principles, Production and Applications10.1016/j.mser.2021.100644 ↗
22. Irradiation Damage in (Zr0.25Ta0.25Nb0.25Ti0.25)C High-Entropy Carbide Ceramics10.1016/j.actamat.2020.06.011 ↗
23. Microstructural Damage Evolution of (WTiVNbTa)C5 High-Entropy Carbide Ceramics Induced by Self-Ions Irradiation10.1016/j.jeurceramsoc.2022.01.061 ↗
24. Rudman, P.S., Stringer, J., and Jaffee, R.I. (1967). Phase Stability in Metals and Alloys: Battelle Institute Materials Science Colloquia, Geneva and Villars, Switzerland, 7–12 March 1966, McGraw-Hill.
25. Solid-Solution Phase Formation Rules for Multi-Component Alloys10.1002/adem.200700240 ↗
26. First-Principles Study, Fabrication and Characterization of (Zr0.25Nb0.25Ti0.25V0.25)C High-Entropy Ceramics10.1016/j.actamat.2019.03.021 ↗
27. Ab Initio Prediction of Mechanical and Electronic Properties of Ultrahigh Temperature High-Entropy Ceramics (Hf0.2Zr0.2Ta0.2M0.2Ti0.2)B2 (M = Nb, Mo, Cr)10.1002/pssb.201800011 ↗
28. High-Entropy High-Hardness Metal Carbides Discovered by Entropy Descriptors10.1038/s41467-018-07160-7 ↗
29. The Alloy Theoretic Automated Toolkit: A User Guide10.1016/S0364-5916(02)80006-2 ↗
30. Design High-Entropy Carbide Ceramics from Machine Learning10.1038/s41524-021-00678-3 ↗
31. Formation Ability Descriptors for High-Entropy Carbides Established through High-Throughput Methods and Machine Learning10.1016/j.xcrp.2023.101512 ↗
32. Phase Stability and Mechanical Properties of Novel High Entropy Transition Metal Carbides10.1016/j.actamat.2018.12.054 ↗
33. Novel Single Phase (Ti0.2W0.2Ta0.2Mo0.2V0.2)C0.8 High Entropy Carbide Using Ball Milling Followed by Reactive Spark Plasma Sintering10.1016/j.jeurceramsoc.2021.06.009 ↗
34. Toughening (NbTaZrW)C High Entropy Carbide Ceramic through Mo Doping10.1111/jace.18474 ↗
35. Defect Energetics and Stacking Fault Formation in High-Entropy Carbide Ceramics10.1016/j.jeurceramsoc.2022.05.046 ↗
36. High-Entropy Carbide: A Novel Class of Multicomponent Ceramics10.1016/j.ceramint.2018.08.100 ↗
37. Synthesis of High Entropy Carbide Ceramics via Polymer Precursor Route10.1016/j.ceramint.2022.02.135 ↗
38. Synthesis and Characterization of (HfMoTiWZr)C High Entropy Carbide Ceramics10.1016/j.ceramint.2021.11.317 ↗
39. Irradiation Performance of High Entropy Ceramics: A Comprehensive Comparison with Conventional Ceramics and High Entropy Alloys10.1016/j.pmatsci.2024.101250 ↗
40. Influence of Carbon Vacancy Formation on the Elastic Constants and Hardening Mechanisms in Transition Metal Carbides10.1016/j.jeurceramsoc.2014.08.021 ↗
41. From High-Entropy Alloys to High-Entropy Ceramics: The Radiation-Resistant Highly Concentrated Refractory Carbide (CrNbTaTiW)C10.1016/j.actamat.2023.118856 ↗