Order within disorder: approaching phase boundaries in high-entropy systems – Stefano Curtarolo, Duke University

November 5, 2020 @ 2:00 pm – 3:00 pm
Details of video conferencing will be distributed nearer the time.
Jan Behrends

Critical understanding of large amount of data exposes the unavoidability of disorder and leads to new descriptors for discovering entropic materials. The formalism, going beyond the ideal-disorder and infinite-temperature limits of the SQS approach, is based on the ensemble-energy spectrum of randomized calculations [Chem. Mater. 28, 6484 (2016)]. It captures the accessibility of homogeneously sampled states near stability and it is able to quantify disordered precursors capable of stabilizing high-entropy homogeneous phases. The methodology – applied to disordered transition-metal oxides (Entropy Stabilized Oxides [Nat. Comms 6, 8485 (2015)]) and refractory 5-metal carbides (high-hardness, high-melting point applications [Nat. Comms 9, 4980 (2018)]) – uncovers scientific surprises [Nat. Rev. Mater. 5, 295 (2020)]. Directions for entropic reciprocal ceramics are also discussed.

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