High-entropy high-hardness metal carbides discovered by entropy descriptors

Pranab Sarker, Tyler Harrington, Cormac Toher, Corey Oses, Mojtaba Samiee, Jon-Paul Maria, Donald W. Brenner, Kenneth S. Vecchio, Stefano Curtarolo

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

High-entropy materials have attracted considerable interest due to the combination of useful properties and promising applications. Predicting their formation remains the major hindrance to the discovery of new systems. Here we propose a descriptor—entropy forming ability—for addressing synthesizability from first principles. The formalism, based on the energy distribution spectrum of randomized calculations, captures the accessibility of equally-sampled states near the ground state and quantifies configurational disorder capable of stabilizing high-entropy homogeneous phases. The methodology is applied to disordered refractory 5-metal carbides—promising candidates for high-hardness applications. The descriptor correctly predicts the ease with which compositions can be experimentally synthesized as rock-salt high-entropy homogeneous phases, validating the ansatz, and in some cases, going beyond intuition. Several of these materials exhibit hardness up to 50% higher than rule of mixtures estimations. The entropy descriptor method has the potential to accelerate the search for high-entropy systems by rationally combining first principles with experimental synthesis and characterization.

Original languageEnglish (US)
Article number4980
JournalNature communications
Volume9
Issue number1
DOIs
StatePublished - Dec 1 2018

Fingerprint

Hardness
Entropy
carbides
Carbides
hardness
Metals
entropy
metals
Intuition
halites
refractories
Refractory materials
Ground state
energy distribution
Salts
Rocks
disorders
methodology
formalism
ground state

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Physics and Astronomy(all)

Cite this

Sarker, P., Harrington, T., Toher, C., Oses, C., Samiee, M., Maria, J-P., ... Curtarolo, S. (2018). High-entropy high-hardness metal carbides discovered by entropy descriptors. Nature communications, 9(1), [4980]. https://doi.org/10.1038/s41467-018-07160-7
Sarker, Pranab ; Harrington, Tyler ; Toher, Cormac ; Oses, Corey ; Samiee, Mojtaba ; Maria, Jon-Paul ; Brenner, Donald W. ; Vecchio, Kenneth S. ; Curtarolo, Stefano. / High-entropy high-hardness metal carbides discovered by entropy descriptors. In: Nature communications. 2018 ; Vol. 9, No. 1.
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Sarker, P, Harrington, T, Toher, C, Oses, C, Samiee, M, Maria, J-P, Brenner, DW, Vecchio, KS & Curtarolo, S 2018, 'High-entropy high-hardness metal carbides discovered by entropy descriptors', Nature communications, vol. 9, no. 1, 4980. https://doi.org/10.1038/s41467-018-07160-7

High-entropy high-hardness metal carbides discovered by entropy descriptors. / Sarker, Pranab; Harrington, Tyler; Toher, Cormac; Oses, Corey; Samiee, Mojtaba; Maria, Jon-Paul; Brenner, Donald W.; Vecchio, Kenneth S.; Curtarolo, Stefano.

In: Nature communications, Vol. 9, No. 1, 4980, 01.12.2018.

Research output: Contribution to journalArticle

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