High-entropy high-hardness metal carbides discovered by entropy descriptors. Issue 1 (December 2018)

• Record Type: Journal Article
• Authors: Sarker, Pranab; Harrington, Tyler; Toher, Cormac; Oses, Corey; Samiee, Mojtaba; Maria, Jon-Paul; Brenner, Donald; Vecchio, Kenneth; Curtarolo, Stefano
• Is Part Of: Nature communications. Volume 9:Issue 1(2018)
• Page Start: 1
• Page End: 10
• Publication Date: 2018-12
• Subjects: Biology -- Periodicals; Physical sciences -- Periodicals; 505
• DOI: 10.1038/s41467-018-07160-7
• Languages: English
• ISSNs: 2041-1723

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. The overwhelming number of possible high-entropy materials represents a big challenge for predicting their existence. Here, the authors introduce an entropy-forming-ability descriptor capturing the synthesizability of these systems, and apply the model to the discovery of new refractory metal carbides.