Chemistry

Finding stable multi-component materials by combining cluster expansion and crystal structure predictions

A. Carlsson, J. Rosen, et al.

This innovative research conducted by Adam Carlsson, Johanna Rosen, and Martin Dahlqvist reveals a groundbreaking method to identify low-energy crystal structures in complex multi-component systems. By integrating cluster expansion and crystal structure predictions with density-functional theory calculations, they successfully discovered new low-energy structures, including the noteworthy Mo₄/₃Sc₂/₃AlB₂ i-MAB phase.... show more

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