The influence of atomic delocalization on dynamic behavior in Ce-Ni metallic melts

[Display omitted] •Atomic diffusion coefficients vary nonlinearly depending on composition in Ce-Ni melts.•Two different types of Ce atoms coexist in Ce1Ni2 melt at1500 K and 0 pressure.•The delocalization of Ce atom results in the change of stacking density.•The large magnetic moment Ce with locali...

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Bibliographic Details
Published in:Computational materials science 2022-07, Vol.210, p.111473, Article 111473
Main Authors: Lei, Yawei, Zhou, Rulong, Zhang, Bo
Format: Article
Language:English
Subjects:
AIMD simulation
Ce-Ni melt
Delocalization
Diffusion coefficient
Magnetic moment
Stacking effect
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Summary:[Display omitted] •Atomic diffusion coefficients vary nonlinearly depending on composition in Ce-Ni melts.•Two different types of Ce atoms coexist in Ce1Ni2 melt at1500 K and 0 pressure.•The delocalization of Ce atom results in the change of stacking density.•The large magnetic moment Ce with localized 4f electron has larger volume and faster diffusion coefficient.•The small magnetic moment Ce and Ni have the maximum aggregation degree with MCI = -0.173. In Ce-Ni melts, the atomic self-diffusion coefficient decreasing nonlinearly as the Ce content decrease is observed via the ab initio molecular dynamics simulation. A mutation appears in the self-diffusion coefficient curve when the Ce content is
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2022.111473