Zhang, R.-Z. & Reece, M. J. Review of high entropy ceramics: design, synthesis, structure and properties. J. Mater. Chem. A 7, 22148–22162 (2019).
Oses, C., Toher, C. & Curtarolo, S. High-entropy ceramics. Nat. Rev. Mater. 5, 295–309 (2020).
Feng, L., Fahrenholtz, W. G. & Brenner, D. W. High-entropy ultra-high-temperature borides and carbides: a new class of materials for extreme environments. Annu. Rev. Mater. Res. 51, 165–185 (2021).
Sarker, P. et al. High-entropy high-hardness metal carbides discovered by entropy descriptors. Nat. Commun. 9, 4980 (2018).
Calzolari, A. et al. Plasmonic high-entropy carbides. Nat. Commun. 13, 5993 (2022).
Oganov, A. R. (ed.) Modern Methods of Crystal Structure Prediction (Wiley, 2010).
Dellago, C., Bolhuis, P. G., Csajka, F. S. & Chandler, D. Transition path sampling and the calculation of rate constants. J. Chem. Phys. 108, 1964–1977 (1998).
Sun, W. et al. The thermodynamic scale of inorganic crystalline metastability. Sci. Adv. 2, e1600225 (2016).
Aykol, M., Dwaraknath, S. S., Sun, W. & Persson, K. A. Thermodynamic limit for synthesis of metastable inorganic materials. Sci. Adv. 4, eaaq0148 (2018).
Wang, Z. et al. Mining unexplored chemistries for phosphors for high-color-quality white-light-emitting diodes. Joule 2, 914–926 (2018).
Bartel, C. J., Weimer, A. W., Lany, S., Musgrave, C. B. & Holder, A. M. The role of decomposition reactions in assessing first-principles predictions of solid stability. NPJ Comput. Mater. 5, 4 (2019).
O’Donnell, S. et al. Pushing the limits of metastability in semiconducting perovskite oxides for visible-light-driven water oxidation. Chem. Mater. 32, 3054–3064 (2020).
Singstock, N. R. et al. Machine learning guided synthesis of multinary Chevrel phase chalcogenides. J. Am. Chem. Soc. 143, 9113–9122 (2021).
Abolhasani, M. & Kumacheva, E. The rise of self-driving labs in chemical and materials sciences. Nat. Synth. 2, 483–492 (2023).
Hart, G. L. W., Mueller, T., Toher, C. & Curtarolo, S. Machine learning and alloys. Nat. Rev. Mater. 6, 730–755 (2021).
Hossain, M. D. et al. Entropy landscaping of high-entropy carbides. Adv. Mater. 33, 2102904 (2021).
Esters, M. et al. aflow.org: a web ecosystem of databases, software and tools. Comput. Mater. Sci. 216, 111808 (2023).
Oses, C. et al. aflow++: a C++ framework for autonomous materials design. Comput. Mater. Sci. 217, 111889 (2023).
de Fontaine, D. in Solid State Physics Vol. 47 (eds Ehrenreich, H. & Turnbull, D.) 33–176 (Academic Press, 1994).
Lederer, Y., Toher, C., Vecchio, K. S. & Curtarolo, S. The search for high entropy alloys: a high-throughput ab initio approach. Acta Mater. 159, 364–383 (2018).
Yang, K., Oses, C. & Curtarolo, S. Modeling off-stoichiometry materials with a high-throughput ab-initio approach. Chem. Mater. 28, 6484–6492 (2016).
Esters, M. et al. Settling the matter of the role of vibrations in the stability of high-entropy carbides. Nat. Commun. 12, 5747 (2021).
Krug, R. R., Hunter, W. G. & Grieger, R. A. Statistical interpretation of enthalpy – entropy compensation. Nature 261, 566–567 (1976).
Miracle, D. B. & Senkov, O. N. A critical review of high entropy alloys and related concepts. Acta Mater. 122, 448–511 (2017).
Ye, B., Wen, T., Huang, K., Wang, C.-Z. & Chu, Y. First-principles study, fabrication, and characterization of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramic. J. Am. Ceram. Soc. 102, 4344–4352 (2019).
Yan, X. et al. (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramics with low thermal conductivity. J. Am. Ceram. Soc. 101, 4486–4491 (2018).
Zhou, J. et al. High-entropy carbide: a novel class of multicomponent ceramics. Ceram. Int. 44, 22014–22018 (2018).
Dippo, O. F., Mesgarzadeh, N., Harrington, T. J., Schrader, G. D. & Vecchio, K. S. Bulk high-entropy nitrides and carbonitrides. Sci. Rep. 10, 21288 (2020).
Réjasse, F., Rapaud, O., Trolliard, G., Masson, O. & Maitre, A. Experimental investigation and thermodynamic evaluation of the C-O-Zr ternary system. RSC Adv. 6, 100122–100135 (2016).
Réjasse, F., Rapaud, O., Trolliard, G., Masson, O. & Maitre, A. Experimental investigation and thermodynamic evaluation of the C-Hf-O ternary system. J. Am. Chem. Soc. 100, 3757–3770 (2017).
Barrett, C. S. & Massalski, T. B. Structure of Metals 3rd edn (Pergamon Press, 1980).
Feng, L., Monteverde, F., Fahrenholtz, W. G. & Hilmas, G. E. Superhard high-entropy AlB2-type diboride ceramics. Scr. Mater. 199, 113855 (2021).
Friedrich, R. et al. Coordination corrected ab initio formation enthalpies. NPJ Comput. Mater. 5, 59 (2019).
Castle, E., Csanádi, T., Grasso, S., Dusza, J. & Reece, M. Processing and properties of high-entropy ultra-high temperature carbides. Sci. Rep. 8, 8609 (2018).
Chicardi, E., García-Garrido, C., Hernández-Saz, J. & Gotor, F. Synthesis of all equiatomic five-transition metals high entropy carbides of the IVB (Ti, Zr, Hf) and VB (V, Nb, Ta) groups by a low temperature route. Ceram. Int. 46, 21421–21430 (2020).
Harrington, T. J. et al. Phase stability and mechanical properties of novel high entropy transition metal carbides. Acta Mater. 166, 271–280 (2019).
Chicardi, E., García-Garrido, C. & Gotor, F. J. Low temperature synthesis of an equiatomic (TiZrHfVNb)C5 high entropy carbide by a mechanically-induced carbon diffusion route. Ceram. Int. 45, 21858–21863 (2019).
Wei, X.-F. et al. High entropy carbide ceramics from different starting materials. J. Eur. Ceram. Soc. 39, 2989–2994 (2019).
Kaufmann, K. et al. Discovery of high-entropy ceramics via machine learning. NPJ Comput. Mater. 6, 42 (2020).
Zhang, P. et al. High-entropy carbide-nitrides with enhanced toughness and sinterability. Sci. China Mater. 64, 2037–2044 (2021).
Wen, T., Ye, B., Nguyen, M. C., Ma, M. & Chu, Y. Thermophysical and mechanical properties of novel high-entropy metal nitride-carbides. J. Am. Ceram. Soc. 103, 6475–6489 (2020).
Ma, S. et al. Synthesis of novel single-phase high-entropy metal carbonitride ceramic powders. Int. J. Refract. Metals Hard Mater. 94, 105390 (2021).
Liu, D., Liu, H., Ning, S., Ye, B. & Chu, Y. Synthesis of high-purity high-entropy metal diboride powders by boro/carbothermal reduction. J. Am. Ceram. Soc. 102, 7071–7076 (2019).
Liu, D., Wen, T., Ye, B. & Chu, Y. Synthesis of superfine high-entropy metal diboride powders. Scr. Mater. 167, 110–114 (2019).
Gild, J. et al. Thermal conductivity and hardness of three single-phase high-entropy metal diborides fabricated by borocarbothermal reduction and spark plasma sintering. Ceram. Int. 46, 6906–6913 (2020).
Zhang, Y. et al. Microstructure and mechanical properties of high-entropy borides derived from boro/carbothermal reduction. J. Eur. Ceram. Soc. 39, 3920–3924 (2019).
Gild, J., Kaufmann, K., Vecchio, K. & Luo, J. Reactive flash spark plasma sintering of high-entropy ultrahigh temperature ceramics. Scr. Mater. 170, 106–110 (2019).
Feng, L., Fahrenholtz, W. G. & Hilmas, G. E. Processing of dense high-entropy boride ceramics. J. Eur. Ceram. Soc. 40, 3815–3823 (2020).
Gild, J. et al. High-entropy metal diborides: a new class of high-entropy materials and a new type of ultrahigh temperature ceramics. Sci. Rep. 6, 37946 (2016).
Tallarita, G., Licheri, R., Garroni, S., Orrù, R. & Cao, G. Novel processing route for the fabrication of bulk high-entropy metal diborides. Scr. Mater. 158, 100–104 (2019).
Zhang, Y. et al. Dense high-entropy boride ceramics with ultra-high hardness. Scr. Mater. 164, 135–139 (2019).
Tallarita, G. et al. High-entropy transition metal diborides by reactive and non-reactive spark plasma sintering: a comparative investigation. J. Eur. Ceram. Soc. 40, 942–952 (2020).
Iwan, S. et al. High-pressure high-temperature synthesis and thermal equation of state of high-entropy transition metal boride. AIP Adv. 11, 035107 (2021).
Qin, M. et al. Dual-phase high-entropy ultra-high temperature ceramics. J. Eur. Ceram. Soc. 40, 5037–5050 (2020).
A. Drabold, D. Topics in the theory of amorphous materials. Eur. Phys. J. B 68, 1–21 (2009).
Perim, E. et al. Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases. Nat. Commun. 7, 12315 (2016).
Hicks, D. et al. AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals. Acta Crystallogr. Sect. A 74, 184–203 (2018).
Hicks, D. et al. AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes. NPJ Comput. Mater. 7, 30 (2021).
Calderon, C. E. et al. The AFLOW standard for high-throughput materials science calculations. Comput. Mater. Sci. 108, 233–238 (2015).
Chepulskii, R. V. & Curtarolo, S. Calculation of solubility in titanium alloys from first principles. Acta Mater. 57, 5314 (2009).
Oses, C. et al. AFLOW-CHULL: cloud-oriented platform for autonomous phase stability analysis. J. Chem. Inf. Model. 58, 2477–2490 (2018).
Taylor, R. H. et al. A RESTful API for exchanging materials data in the AFLOWLIB.org consortium. Comput. Mater. Sci. 93, 178–192 (2014).
Rose, F. et al. AFLUX: the LUX materials search API for the AFLOW data repositories. Comput. Mater. Sci. 137, 362–370 (2017).
George, E. P., Raabe, D. & Ritchie, R. O. High-entropy alloys. Nat. Rev. Mater. 4, 515–534 (2019).
Toher, C. et al. High-entropy ceramics: propelling applications through disorder. MRS Bull. 47, 194–202 (2022).
Zhou, L. et al. High-entropy thermal barrier coating of rare-earth zirconate: a case study on (La0.2Nd0.2Sm0.2Eu0.2Gd0.2)2Zr2O7 prepared by atmospheric plasma spraying. J. Eur. Ceram. Soc. 40, 5731–5739 (2020).
Zhu, J. et al. Ultra-low thermal conductivity and enhanced mechanical properties of high-entropy rare earth niobates (RE3NbO7, RE = Dy, Y, Ho, Er, Yb). J. Eur. Ceram. Soc. 41, 1052–1057 (2021).
Zhu, J. et al. Dual-phase rare-earth-zirconate high-entropy ceramics with glass-like thermal conductivity. J. Eur. Ceram. Soc. 41, 2861–2869 (2021).
Chen, L. et al. Achieved limit thermal conductivity and enhancements of mechanical properties in fluorite RE3NbO7 via entropy engineering. Appl. Phys. Lett. 118, 071905 (2021).
Braic, V., Vladescu, A., Balaceanu, M., Luculescu, C. R. & Braic, M. Nanostructured multi-element (TiZrNbHfTa)N and (TiZrNbHfTa)C hard coatings. Surf. Coat. Technol. 211, 117–121 (2012).
Hsueh, H.-T., Shen, W.-J., Tsai, M.-H. & Yeh, J.-W. Effect of nitrogen content and substrate bias on mechanical and corrosion properties of high-entropy films (AlCrSiTiZr)100−xNx. Surf. Coat. Technol. 206, 4106–4112 (2012).
Dinu, M. et al. In vitro corrosion resistance of Si containing multi-principal element carbide coatings. Mater. Corros. 67, 908–914 (2016).
Malinovskis, P. et al. Synthesis and characterization of multicomponent (CrNbTaTiW)C films for increased hardness and corrosion resistance. Mater. Des. 149, 51–62 (2018).
Ye, B., Wen, T., Liu, D. & Chu, Y. Oxidation behavior of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramics at 1073-1473 K in air. Corros. Sci. 153, 327–332 (2019).
Zheng, Y. et al. Electrical and thermal transport behaviours of high-entropy perovskite thermoelectric oxides. J. Adv. Ceram. 10, 377–384 (2021).
Jiang, B. et al. High-entropy-stabilized chalcogenides with high thermoelectric performance. Science 371, 830–834 (2021).
Jiang, B. et al. Entropy engineering promotes thermoelectric performance in p-type chalcogenides. Nat. Commun. 12, 3234 (2021).
Sarkar, A. et al. High entropy oxides for reversible energy storage. Nat. Commun. 9, 3400 (2018).
Zheng, Y. et al. A high-entropy metal oxide as chemical anchor of polysulfide for lithium-sulfur batteries. Energy Storage Mater. 23, 678–683 (2019).
Chen, Y. et al. Opportunities for high-entropy materials in rechargeable batteries. ACS Mater. Lett. 3, 160–170 (2021).
Chen, H. et al. Entropy-stabilized metal oxide solid solutions as CO oxidation catalysts with high-temperature stability. J. Mater. Chem. A 6, 11129–11133 (2018).
Zhai, S. et al. The use of poly-cation oxides to lower the temperature of two-step thermochemical water splitting. Energy Environ. Sci. 11, 2172–2178 (2018).
Batchelor, T. A. A. et al. High-entropy alloys as a discovery platform for electrocatalysis. Joule 3, 834–845 (2019).
Chen, H. et al. Mechanochemical synthesis of high entropy oxide materials under ambient conditions: dispersion of catalysts via entropy maximization. ACS Mater. Lett. 1, 83–88 (2019).
Fracchia, M. et al. Stabilization by configurational entropy of the Cu(II) active site during CO oxidation on Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O. J. Phys. Chem. Lett. 11, 3589–3593 (2020).
Mehl, M. J. et al. The AFLOW Library of Crystallographic Prototypes: part 1. Comput. Mater. Sci. 136, S1–S828 (2017).
Hicks, D. et al. The AFLOW Library of Crystallographic Prototypes: part 2. Comput. Mater. Sci. 161, S1–S1011 (2019).
Hicks, D. et al. The AFLOW Library of Crystallographic Prototypes: part 3. Comput. Mater. Sci. 199, 110450 (2021).
Li, F. et al. Liquid precursor-derived high-entropy carbide nanopowders. Ceram. Int. 45, 22437–22441 (2019).
Feng, L., Fahrenholtz, W. G., Hilmas, G. E. & Zhou, Y. Synthesis of single-phase high-entropy carbide powders. Scr. Mater. 162, 90–93 (2019).
Sure, J., Vishnu, S. S. M., Kim, H.-K. & Schwandt, C. Facile electrochemical synthesis of nanoscale (TiNbTaZrHf)C high-entropy carbide powder. Angew. Chem. Int. Ed. 59, 11830–11835 (2020).
Feng, L., Fahrenholtz, W. G., Hilmas, G. E. & Curtarolo, S. Boro/carbothermal reduction co-synthesis of dual-phase high-entropy boride-carbide ceramics. J. Am. Ceram. Soc. 43, 2708–2712 (2023).
Arganda-Carreras, I. et al. Trainable Weka segmentation: a machine learning tool for microscopy pixel classification. Bioinformatics 33, 2424–2426 (2017).
Dr. Thomas Hughes is a UK-based scientist and science communicator who makes complex topics accessible to readers. His articles explore breakthroughs in various scientific disciplines, from space exploration to cutting-edge research.
