Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag

Pan, Zhiliang; Borovikov, Valery; Mendelev, Mikhail I.; Sansoz, Frederic

doi:10.1088/1361-651x/aadea3

Title: Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag

Journal Article · 18 September 2018 · Modelling and Simulation in Materials Science and Engineering

DOI: https://doi.org/10.1088/1361-651x/aadea3 · OSTI ID:1477199

^[1]; Borovikov, Valery ^[2]; Mendelev, Mikhail I. ^[2];

^[1]

The Univ. of Vermont, Burlington, VT (United States)
Ames Lab., Ames, IA (United States)

An Ag–Ni semi-empirical potential was developed to simulate the segregation of Ni solutes at Ag grain boundaries (GBs). The potential combines a new Ag potential fitted to correctly reproduce the stable and unstable stacking fault energies in this metal and the existing Ni potential from Mendelev et al (2012 Phil. Mag. 92 4454–69). The Ag–Ni cross potential functions were fitted to ab initio data on the liquid structure of the Ag₈₀Ni₂₀ alloy to properly incorporate the Ag–Ni interaction at small atomic separations, and to the Ni segregation energies at different sites within a high-energy Σ9 (221) symmetric tilt GB. By deploying this potential with hybrid Monte Carlo/molecular dynamics simulations, it was found that heterogeneous segregation and clustering of Ni atoms at GBs and twin boundary defects occur at low Ni concentrations, 1 and 2 at%. This behavior is profoundly different from the homogeneous interfacial dispersion generally observed for the Cu segregation in Ag. A GB transformation to amorphous intergranular films was found to prevail at higher Ni concentrations (10 at%). In conclusion, the developed potential opens new opportunities for studying the selective segregation behavior of Ni solutes in interface-hardened Ag metals and its effect on plasticity.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Univ. of Vermont, Burlington, VT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231; AC02-07CH11358; SC0016270

OSTI ID:: 1477199

Alternate ID(s):: OSTI ID: 1601108

Report Number(s):: IS-J-9767

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Vol. 26, Issue 7; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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