journal article·2026-11

From binary to quinary: Mechanical property prediction and ablation behavior evaluation of (Ti, Zr, Hf, Nb, Ta) carbides via first-principles and experimental study

Guangsheng Chen, Xiaopeng Hu, Sai Liu, Junyao Wu, Jinwei Guo, Fan Zhang, Canying Cai, Wang Zhu

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References (72)

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1. Ultra-high temperature ceramics: materials for extreme environments10.1016/j.scriptamat.2016.10.018 ↗
2. The effect of lanthanum on the fabrication of ZrB2–ZrC composites by spark plasma sintering10.1016/S1044-5803(03)00055-X ↗
3. Microstructure and thermal cycling behavior of Ta2O5 and Y2O3 Co-doped ZrO2 coatings10.1007/s11666-022-01525-7 ↗
4. Study on thermal shock resistance of Sc2O3 and Y2O3 co-stabilized ZrO2 thermal barrier coatings10.1016/j.ceramint.2023.03.125 ↗
5. Processing and properties of high-entropy ultra-high temperature carbides10.1038/s41598-018-26827-1 ↗
6. High-entropy high-hardness metal carbides discovered by entropy descriptors10.1038/s41467-018-07160-7 ↗
7. Enhanced hardness in high-entropy carbides through atomic randomness10.1002/adts.202000111 ↗
8. High-temperature flexural strength performance of ternary high-entropy carbide consolidated via spark plasma sintering of TaC, ZrC and NbC10.1016/j.scriptamat.2019.01.024 ↗
9. Strength enhancement and slip behaviour of high-entropy carbide grains during micro-compression10.1038/s41598-019-46614-w ↗
10. The role of multi-elements and interlayer on the oxidation behaviour of (Hf-Ta-Zr-Nb)C high entropy ceramics10.1016/j.corsci.2020.109019 ↗
11. Preparation and mechanical properties of high-entropy ceramics (TiZrHfNbTa)C10.3103/S1063457622050094 ↗
12. Phase stability and mechanical properties of novel high entropy transition metal carbides10.1016/j.actamat.2018.12.054 ↗
13. Elastic and thermodynamic properties of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C from ab initio investigation10.1016/j.ceramint.2020.03.045 ↗
14. Stacking fault, dislocation dissociation, and twinning in Pt3Hf compounds: a DFT study10.1007/s12598-020-01651-7 ↗
15. Irradiation damage in (Zr0.25Ta0.25Nb0.25Ti0.25)C high-entropy carbide ceramics10.1016/j.actamat.2020.06.011 ↗
16. Synthesis and high-temperature properties of medium-entropy (Ti, ta, Zr, Nb)C using the spark plasma consolidation of carbide powders10.1016/j.oceram.2020.100015 ↗
17. Temperature-dependent elastic and thermodynamic properties of ZrC, HfC, and their solid solutions (Zr0.5Hf0.5)C10.1111/jace.18872 ↗
18. Finite temperature thermal expansion and elastic properties of (Hf1-xTax)C ultrahigh temperature ceramics10.1016/j.ceramint.2019.02.155 ↗
19. Unveiling the transporting mechanism of (Ti0.2Zr0.2Nb0.2Hf0.2Ta0.2)C at room temperature10.3390/cryst13040708 ↗
20. First-principles calculations on the structural, elastic and electronic properties of a class of ternary carbides: a survey investigation10.1016/j.matdes.2016.12.032 ↗
21. Optimized design of quinary high-entropy transition metal carbide ceramics based on first principles10.3390/coatings14111387 ↗
22. First-principles study and characterization of high strength and toughness (TiCrZrVNb)C ceramic films10.1016/j.ceramint.2025.03.015 ↗
23. First-principles study on the structure, mechanical and thermodynamic properties of (Ti, Hf, Nb, Ta)C high-entropy carbide ceramics10.1016/j.ceramint.2024.04.032 ↗
24. Synthesis of high-entropy Ti-Zr-Nb-Hf-Ta carbides and carbonitrides in high-speed arc discharge plasma jet10.1016/j.jallcom.2024.177178 ↗
25. High-entropy Ti-Zr-Nb-Hf-ta carbide and carbonitride coatings fabricated by high-speed arc discharge plasma jet
26. Effect of bond coating surface roughness on high-temperature performance of EB-PVD thermal barrier coatings10.1016/j.ceramint.2025.01.267 ↗
27. The calculation of atomic fields
28. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
29. The beginnings and some thoughts on the future10.1016/S0065-3276(08)60589-4 ↗
30. High-entropy ceramics: review of principles, production and applications10.1016/j.mser.2021.100644 ↗
31. Perspective on ab initio phonon thermal transport10.1063/1.5108651 ↗
32. Densification, microstructure and mechanical properties of multicomponent (TiZrHfNbTaMo)C ceramic prepared by pressureless sintering10.1016/j.jmst.2020.07.019 ↗
33. Efficient stochastic generation of special quasirandom structures10.1016/j.calphad.2013.06.006 ↗
34. Strengthening mechanism of aluminum on elastic properties of NbVTiZr high-entropy alloys10.1016/j.intermet.2017.09.003 ↗
35. The effects of refractory elements on the properties of quaternary high entropy carbides—a first-principles and experiment study10.1016/j.commatsci.2024.113324 ↗
36. Thermodynamic stability and mechanical properties of (V, M)C (M= W, Mo and Cr) multicomponent carbides: a combined theoretical and experimental study10.1016/j.jallcom.2021.162649 ↗
37. Stability and mechanical properties of single-phase quinary high-entropy metal carbides: first-principles theory and thermodynamics10.1016/j.jeurceramsoc.2022.02.034 ↗
38. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
39. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
40. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
41. High-entropy metal diborides: a new class of high-entropy materials and a new type of ultrahigh temperature ceramics10.1038/srep37946 ↗
42. Surface segregation of Si and its effect on oxygen adsorption on a γ-TiAl (111) surface from first principles10.1088/0953-8984/21/22/225005 ↗
43. Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces10.1063/1.4907718 ↗
44. Phase diagram and mechanical properties of fifteen quaternary high-entropy metal diborides: first-principles calculations and thermodynamics
45. Design of superhard high-entropy diborides via high-throughput DFT and thermodynamics calculations10.1016/j.ceramint.2024.02.287 ↗
46. Ueber die Beziehung zwischen den beiden Elasticitätsconstanten isotroper Körper10.1002/andp.18892741206 ↗
47. Berechnung der fließgrenze von mischkristallen auf grund der plastizitätsbedingung für einkristalle10.1002/zamm.19290090104 ↗
48. The elastic behaviour of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
49. Microscopic theory of hardness and design of novel superhard crystals10.1016/j.ijrmhm.2012.02.021 ↗
50. Simple and accurate model of fracture toughness of solids10.1063/1.5066311 ↗
51. High-temperature oxidation behavior and mechanism of W-doped (TaHfTi)C solid solution ceramics10.1016/j.jmrt.2025.05.196 ↗
52. Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation10.1063/1.5094580 ↗
53. Nanoindentation and tribology of a (Hf-Ta-Zr-Nb-Ti)C high-entropy carbide10.1016/j.jeurceramsoc.2021.05.002 ↗
54. Effects of Ta2O5 content on mechanical properties and high-temperature performance of Zr6Ta2O17 thermal barrier coatings10.1111/jace.17990 ↗
55. (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramics with low thermal conductivity10.1111/jace.15779 ↗
56. A critical evaluation of indentation techniques for measuring fracture toughness: I, direct crack measurements10.1111/j.1151-2916.1981.tb10320.x ↗
57. Frist-principles prediction of elastic, electronic, and thermodynamic properties of high entropy carbide ceramic (TiZrNbTa)C10.1007/s12598-021-01834-w ↗
58. Structural, elastic and electronic properties of transition metal carbides TMC (TM= Ti, Zr, Hf and ta) from first-principles calculations10.1016/j.ssc.2011.02.005 ↗
59. Effect of shock on transition metal carbides and nitrides {MC/N (M= Zr, Nb, Ta, Ti)}10.1016/j.commatsci.2016.10.010 ↗
60. Phase stability, mechanical properties and melting points of high-entropy quaternary metal carbides from first-principles10.1016/j.jeurceramsoc.2021.05.022 ↗
61. Prediction of high-entropy stabilized solid-solution in multi-component alloys10.1016/j.matchemphys.2011.11.021 ↗
62. Local-ordering mediated configuration stability and elastic properties of aluminum-containing high entropy alloys10.1016/j.intermet.2019.106474 ↗
63. Crystal instabilities at finite strain10.1103/PhysRevLett.71.4182 ↗
64. Frantsevich · 1983 · 60
65. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals10.1080/14786440808520496 ↗
66. Spark plasma sintering of A6B2O17 (A= Hf, Zr; B= Ta, Nb) high entropy ceramics10.1016/j.matlet.2022.133381 ↗
67. Grain growth kinetics and densification mechanism of (TiZrHfVNbTa)C high-entropy ceramic under pressureless sintering10.1016/j.jmst.2021.08.070 ↗
68. Enhanced mechanical properties of alumina ceramics: role of nanoscale C@Al2O3 core-shell particle10.1016/j.ceramint.2024.06.407 ↗
69. Hot-corrosion of refractory high-entropy ceramic matrix composites synthesized by alloy melt-infiltration10.1016/j.ceramint.2021.08.055 ↗
70. Thermal protection mechanism of UHTCs-modified C/C composites in high temperature gas scouring coupling environments10.1016/j.compositesb.2025.112550 ↗
71. Long-term performance optimization on (Hf-Zr-ta-Nb)C coatings above 2000°C: element, composition and ablation property10.1016/j.jeurceramsoc.2025.117403 ↗
72. Machine learning for phase prediction of high entropy carbide ceramics from imbalanced data10.1038/s41524-025-01873-2 ↗