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Citation: Z. Pan, V. Borovikov, M.I. Mendelev, and F. Sansoz (2018), "Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag", Modelling and Simulation in Materials Science and Engineering, 26(7), 075004. DOI: 10.1088/1361-651x/aadea3.
Abstract: 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%). 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.

Notes: Update 2018-10-05: Reference information updated. Previously referred to as 2018--Mendelev-M-I--Ag-Ni.

LAMMPS pair_style eam/fs (2018--Pan-Z--Ag-Ni--LAMMPS--ipr1)
See Computed Properties
Notes: This file was sent by M.I. Mendelev (Ames Laboratory) on 3 June 2018 and posted with his permission. Update 19 July 2021: The contact email in the file's header has been changed. Update Jan 14 2022: Citation information has been updated in the file's header.
Date Created: October 5, 2010 | Last updated: June 09, 2022