An electronic origin to the oscillatory segregation behavior in Ni-Cr and other BCC defects in FCC metals

Startt, Jacob; Dingreville, Rémi; Raiman, Stephen; Deo, Chaitanya

doi:10.1016/j.actamat.2021.117215

An electronic origin to the oscillatory segregation behavior in Ni-Cr and other BCC defects in FCC metals

Journal Article · Tue Aug 10 00:00:00 EDT 2021 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2021.117215· OSTI ID:1817730

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies (CINT); Georgia Institute of Technology, Atlanta, GA (United States)
Texas A & M Univ., College Station, TX (United States)
Georgia Institute of Technology, Atlanta, GA (United States)

Ni-Cr alloys exhibit oscillatory segregation behaviors near low index surfaces, in which the preferred segregation species changes from Ni in the first layer to Cr in the second layer. In many dilute-alloy systems, this oscillatory pattern is attributed to the elastic release of stresses in the local lattice around the segregating solute or impurity atom. These stresses are mostly thought to originate from mismatches in the atomic size of the solute and host atoms. In Ni-Cr alloys, however, an appreciable mismatch in atomic size is not present, leading to questions about the origins of the oscillatory behavior in this alloy. Therefore, using density functional theory, we have modeled the segregation of a single Cr atom in the and surfaces of FCC Ni, an alloy which exhibits this oscillatory behavior. Using Bader charge analysis, we show that the negative energy correlates directly with the amount of charge on the Cr atom. As Ni atoms strip valence charge from the Cr, the Cr contracts slightly in size. The greatest contraction and highest positive charge for the Cr occurs when it is in the second layer of the surface where the system exhibits the oscillating negative segregation energy. We then find that this behavior persists in other alloy systems (Ag-Nb, Cu-Cr, Pt-Nb, and Pt-V), which exhibit similar atomic radii and electronegativity differences between host and solute to Ni-Cr. These represent alloys in which the host metal exhibits an FCC ground-state structure while the solute metal exhibits a BCC ground-state structure.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NA0003525

OSTI ID:: 1817730

Report Number(s):: SAND--2021-9469J; 698088

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 218; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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An electronic origin to the oscillatory segregation behavior in Ni-Cr and other BCC defects in FCC metals

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