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 () and Stefano Curtarolo ()
Additional contact information
Pranab Sarker: Duke University
Tyler Harrington: University of California, San Diego
Cormac Toher: Duke University
Corey Oses: Duke University
Mojtaba Samiee: University of California, San Diego
Jon-Paul Maria: North Carolina State University
Donald W. Brenner: North Carolina State University
Kenneth S. Vecchio: University of California, San Diego
Stefano Curtarolo: Duke University

Nature Communications, 2018, vol. 9, issue 1, 1-10

Abstract: 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.

Date: 2018
References: Add references at CitEc
Citations: View citations in EconPapers (7)

Downloads: (external link)
https://www.nature.com/articles/s41467-018-07160-7 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-07160-7

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-018-07160-7

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().