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Title: Hydrogen segregation to inclined Σ3 < 110 >twin grain boundaries in nickel

Abstract

Low-mobility twin grain boundaries dominate the microstructure of grain boundary-engineered materials and are critical to understanding their plastic deformation behaviour. The presence of solutes, such as hydrogen, has a profound effect on the thermodynamic stability of the grain boundaries. This work examines the case of a Σ3 grain boundary at inclinations from 0° ≤ Φ ≤ 90°. The angle Φ corresponds to the rotation of the Σ3 (1 1 1) < 1 1 0 > (coherent) into the Σ3 (1 1 2) < 1 1 0 > (lateral) twin boundary. To this end, atomistic models of inclined grain boundaries, utilising empirical potentials, are used to elucidate the finite-temperature boundary structure while grand canonical Monte Carlo models are applied to determine the degree of hydrogen segregation. In order to understand the boundary structure and segregation behaviour of hydrogen, the structural unit description of inclined twin grain boundaries is found to provide insight into explaining the observed variation of excess enthalpy and excess hydrogen concentration on inclination angle, but the explanatory power is limited by how the enthalpy of segregation is affected by hydrogen concentration. At higher concentrations, the grain boundaries undergo a defaceting transition. In order to develop a more completemore » mesoscale model of the interfacial behaviour, an analytical model of boundary energy and hydrogen segregation that relies on modelling the boundary as arrays of discrete 1/3 < 1 1 1 > disconnections is constructed. Lastly, the complex interaction of boundary reconstruction and concentration-dependent segregation behaviour exhibited by inclined twin grain boundaries limits the range of applicability of such an analytical model and illustrates the fundamental limitations for a structural unit model description of segregation in lower stacking fault energy materials.« less

Authors:
 [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1343269
Report Number(s):
SAND-2016-12892J
Journal ID: ISSN 1478-6435; 650389
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Philosophical Magazine (2003, Print)
Additional Journal Information:
Journal Name: Philosophical Magazine (2003, Print); Journal Volume: 96; Journal Issue: 26; Journal ID: ISSN 1478-6435
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; twinning; grain boundary structure; nickel; hydrogen in metals; embrittlement; molecular dynamics; Monte Carlo; structural unit model

Citation Formats

O’Brien, Christopher J., and Foiles, Stephen M. Hydrogen segregation to inclined Σ3 < 110 >twin grain boundaries in nickel. United States: N. p., 2016. Web. doi:10.1080/14786435.2016.1217094.
O’Brien, Christopher J., & Foiles, Stephen M. Hydrogen segregation to inclined Σ3 < 110 >twin grain boundaries in nickel. United States. doi:10.1080/14786435.2016.1217094.
O’Brien, Christopher J., and Foiles, Stephen M. Thu . "Hydrogen segregation to inclined Σ3 < 110 >twin grain boundaries in nickel". United States. doi:10.1080/14786435.2016.1217094. https://www.osti.gov/servlets/purl/1343269.
@article{osti_1343269,
title = {Hydrogen segregation to inclined Σ3 < 110 >twin grain boundaries in nickel},
author = {O’Brien, Christopher J. and Foiles, Stephen M.},
abstractNote = {Low-mobility twin grain boundaries dominate the microstructure of grain boundary-engineered materials and are critical to understanding their plastic deformation behaviour. The presence of solutes, such as hydrogen, has a profound effect on the thermodynamic stability of the grain boundaries. This work examines the case of a Σ3 grain boundary at inclinations from 0° ≤ Φ ≤ 90°. The angle Φ corresponds to the rotation of the Σ3 (1 1 1) < 1 1 0 > (coherent) into the Σ3 (1 1 2) < 1 1 0 > (lateral) twin boundary. To this end, atomistic models of inclined grain boundaries, utilising empirical potentials, are used to elucidate the finite-temperature boundary structure while grand canonical Monte Carlo models are applied to determine the degree of hydrogen segregation. In order to understand the boundary structure and segregation behaviour of hydrogen, the structural unit description of inclined twin grain boundaries is found to provide insight into explaining the observed variation of excess enthalpy and excess hydrogen concentration on inclination angle, but the explanatory power is limited by how the enthalpy of segregation is affected by hydrogen concentration. At higher concentrations, the grain boundaries undergo a defaceting transition. In order to develop a more complete mesoscale model of the interfacial behaviour, an analytical model of boundary energy and hydrogen segregation that relies on modelling the boundary as arrays of discrete 1/3 < 1 1 1 > disconnections is constructed. Lastly, the complex interaction of boundary reconstruction and concentration-dependent segregation behaviour exhibited by inclined twin grain boundaries limits the range of applicability of such an analytical model and illustrates the fundamental limitations for a structural unit model description of segregation in lower stacking fault energy materials.},
doi = {10.1080/14786435.2016.1217094},
journal = {Philosophical Magazine (2003, Print)},
number = 26,
volume = 96,
place = {United States},
year = {2016},
month = {8}
}

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    Works referencing / citing this record:

    A machine learning approach to model solute grain boundary segregation
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    • Huber, Liam; Hadian, Raheleh; Grabowski, Blazej
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    Free energy of grain boundary phases: Atomistic calculations for Σ 5 ( 310 ) [ 001 ] grain boundary in Cu
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