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

Publication ,  Journal Article
Sarker, P; Harrington, T; Toher, C; Oses, C; Samiee, M; Maria, J-P; Brenner, DW; Vecchio, KS; Curtarolo, S
Published in: Nature communications
November 2018

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.

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Published In

Nature communications

DOI

EISSN

2041-1723

ISSN

2041-1723

Publication Date

November 2018

Volume

9

Issue

1

Start / End Page

4980
 

Citation

APA
Chicago
ICMJE
MLA
NLM
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, Tyler Harrington, Cormac Toher, Corey Oses, Mojtaba Samiee, Jon-Paul Maria, Donald W. Brenner, Kenneth S. Vecchio, and Stefano Curtarolo. “High-entropy high-hardness metal carbides discovered by entropy descriptors.Nature Communications 9, no. 1 (November 2018): 4980. https://doi.org/10.1038/s41467-018-07160-7.
Sarker P, Harrington T, Toher C, Oses C, Samiee M, Maria J-P, et al. High-entropy high-hardness metal carbides discovered by entropy descriptors. Nature communications. 2018 Nov;9(1):4980.
Sarker, Pranab, et al. “High-entropy high-hardness metal carbides discovered by entropy descriptors.Nature Communications, vol. 9, no. 1, Nov. 2018, p. 4980. Epmc, doi:10.1038/s41467-018-07160-7.
Sarker P, Harrington T, Toher C, Oses C, Samiee M, Maria J-P, Brenner DW, Vecchio KS, Curtarolo S. High-entropy high-hardness metal carbides discovered by entropy descriptors. Nature communications. 2018 Nov;9(1):4980.

Published In

Nature communications

DOI

EISSN

2041-1723

ISSN

2041-1723

Publication Date

November 2018

Volume

9

Issue

1

Start / End Page

4980