Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling

Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling

We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of ab initio electronic structure theory—namely a concentration wave analysis—and atomistic Monte Carlo simulations. Our multiscale approach is suitable both for examin...

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Bibliographic Details
Main Authors: Christopher D Woodgate, Hubert J Naguszewski, David Redka, Ján Minár, David Quigley, Julie B Staunton
Format: Article
Language:English
Published: IOP Publishing 2025-01-01
Series:JPhys Materials
Subjects:
alloys
electronic structure
Monte Carlo methods
high-entropy alloys
transport properties
thermodynamics
Online Access:https://doi.org/10.1088/2515-7639/adf468
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https://doi.org/10.1088/2515-7639/adf468

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