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Title: An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel

Abstract

The embrittling or strengthening effect of solute atoms at grain boundaries (GBs), commonly known as the embrittling potency, is a necessary thermodynamic property for characterizing the effects of solute segregation on GB fracture. One of the more technologically relevant material systems related to embrittlement is the Ni–S system where S has a deleterious effect on fracture behavior in polycrystalline Ni. Here, we develop a Ni–S embedded-atom method (EAM) interatomic potential that accounts for the embrittling behavior of S at Ni GBs. Results using this new interatomic potential are then compared to previous density functional theory studies and a reactive force-field potential via a layer-by-layer segregation analysis. Our potential shows strong agreement with existing literature and performs well in predicting properties that are not included in the fitting database. Finally, we calculate embrittling potencies and segregation energies for six [100] symmetric-tilt GBs using the new EAM potential. We observe that embrittling potency is dependent on GB structure, suggesting that specific GBs are more susceptible to sulfur-induced embrittlement.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of Florida, Gainesville, FL (United States)
  2. Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1574457
Report Number(s):
SAND-2019-12123J
Journal ID: ISSN 0965-0393; 680156
Grant/Contract Number:  
AC04-94AL85000; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Additional Journal Information:
Journal Volume: 27; Journal Issue: 8; Journal ID: ISSN 0965-0393
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Aksoy, Doruk, Dingreville, Rémi, and Spearot, Douglas E. An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel. United States: N. p., 2019. Web. doi:10.1088/1361-651X/ab4c48.
Aksoy, Doruk, Dingreville, Rémi, & Spearot, Douglas E. An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel. United States. doi:10.1088/1361-651X/ab4c48.
Aksoy, Doruk, Dingreville, Rémi, and Spearot, Douglas E. Tue . "An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel". United States. doi:10.1088/1361-651X/ab4c48.
@article{osti_1574457,
title = {An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel},
author = {Aksoy, Doruk and Dingreville, Rémi and Spearot, Douglas E.},
abstractNote = {The embrittling or strengthening effect of solute atoms at grain boundaries (GBs), commonly known as the embrittling potency, is a necessary thermodynamic property for characterizing the effects of solute segregation on GB fracture. One of the more technologically relevant material systems related to embrittlement is the Ni–S system where S has a deleterious effect on fracture behavior in polycrystalline Ni. Here, we develop a Ni–S embedded-atom method (EAM) interatomic potential that accounts for the embrittling behavior of S at Ni GBs. Results using this new interatomic potential are then compared to previous density functional theory studies and a reactive force-field potential via a layer-by-layer segregation analysis. Our potential shows strong agreement with existing literature and performs well in predicting properties that are not included in the fitting database. Finally, we calculate embrittling potencies and segregation energies for six [100] symmetric-tilt GBs using the new EAM potential. We observe that embrittling potency is dependent on GB structure, suggesting that specific GBs are more susceptible to sulfur-induced embrittlement.},
doi = {10.1088/1361-651X/ab4c48},
journal = {Modelling and Simulation in Materials Science and Engineering},
number = 8,
volume = 27,
place = {United States},
year = {2019},
month = {10}
}

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