data
Published: 3 July 2026| Version 1 | DOI: 10.17632/f5sy45w2sk.1
Contributor:
一华 杨Description
This dataset provides streamlined supporting data for first-principles calculations of hydrogen effects on Ni3Al/NiAl and NiAl/Al2O3 coating interfaces. It includes selected VASP input files, optimized structures, total-energy traces, Bader charge results, DOS/ELF-related processed data.
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Computational Materials Science