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Order within disorder: approaching phase boundaries in high-entropy systems

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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.

This talk is part of the Theory of Condensed Matter series.

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