Identifying rhenium substitute candidate multiprincipal-element alloys from electronic structure and thermodynamic criteria

Walle, Axel van de; Sabisch, Julian E.C.; Minor, Andrew M.; Asta, Mark

doi:10.1557/jmr.2019.179

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Cited by 9 publications

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“…The process of quickly generating a phase diagram from ab initio data has been explained in detail in reference [25] and illustrated in [38]. The theoretical framework and the description of each command and of the code can be found in that paper as well.…”

Section: Methodsmentioning

confidence: 99%

Rapid screening of high-throughput ground state predictions

Samanta,

Van de Walle

2022

Preprint

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High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero. Such methods thus carry the risk of identifying an excess of possible phases that do not survive to temperatures of practical relevance. We demonstrate how the Calphad formalism, informed by simple first-principles input can be simply used to overcome this problem at a low computational cost and deliver quantitatively useful phase diagram predictions at all temperatures. We illustrate the method by re-assessing prior compound formation predictions and reconcile these findings with long-standing experimental evidence to the contrary.

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Section: Methodsmentioning

confidence: 99%