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

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.

Authors:
ORCiD logo [1];  [2];  [2]; ORCiD logo [1]
  1. The Univ. of Vermont, Burlington, VT (United States)
  2. Ames Lab., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States); Univ. of Vermont, Burlington, VT (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1477199
Alternate Identifier(s):
OSTI ID: 1601108
Report Number(s):
IS-J-9767
Journal ID: ISSN 0965-0393
Grant/Contract Number:  
AC02-05CH11231; AC02-07CH11358; SC0016270
Resource Type:
Accepted Manuscript
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Additional Journal Information:
Journal Volume: 26; Journal Issue: 7; Journal ID: ISSN 0965-0393
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; semi-empirical interatomic potential; stacking fault energy; grain boundary segregation; Ag–Ni alloy

Citation Formats

Pan, Zhiliang, Borovikov, Valery, Mendelev, Mikhail I., and Sansoz, Frederic. Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag. United States: N. p., 2018. Web. https://doi.org/10.1088/1361-651x/aadea3.
Pan, Zhiliang, Borovikov, Valery, Mendelev, Mikhail I., & Sansoz, Frederic. Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag. United States. https://doi.org/10.1088/1361-651x/aadea3
Pan, Zhiliang, Borovikov, Valery, Mendelev, Mikhail I., and Sansoz, Frederic. Tue . "Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag". United States. https://doi.org/10.1088/1361-651x/aadea3. https://www.osti.gov/servlets/purl/1477199.
@article{osti_1477199,
title = {Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag},
author = {Pan, Zhiliang and Borovikov, Valery and Mendelev, Mikhail I. and Sansoz, Frederic},
abstractNote = {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.},
doi = {10.1088/1361-651x/aadea3},
journal = {Modelling and Simulation in Materials Science and Engineering},
number = 7,
volume = 26,
place = {United States},
year = {2018},
month = {9}
}

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Figures / Tables:

Table 1 Table 1: Stable and unstable stacking fault energies of pure Ag calculated with different interatomic potentials

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