Energetics of Hydrogen Segregation to α-Fe Grain Boundaries for Modeling Stress Corrosion Cracking

M. Rajagopalan; I. Adlakha; M. A. Tschopp; Kiran Solanki

doi:10.1007/s11837-017-2386-7

Energetics of Hydrogen Segregation to α-Fe Grain Boundaries for Modeling Stress Corrosion Cracking

M. Rajagopalan, I. Adlakha, M. A. Tschopp, Kiran Solanki

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6 Scopus citations

Abstract

The physics of embrittlement is dictated by the various interactions between the impurities/defects and the local structure in polycrystalline material systems. In this study, a physically motivated model that describes the degree of interaction of hydrogen (H) defects on the segregation behavior to α-Fe grain boundaries (GBs) is developed. Molecular statics simulations were performed to quantify the segregation behavior of 1–2 H atoms at various interstitial sites around the <100>, <110>, <111>, and <112> symmetric tilt GBs. The results provide insights into the concentration profile of hydrogen defects along different GBs. Furthermore, the model accurately links the intrinsic GB character by quantifying the segregation length scale for the individual GBs based on the segregation behavior of defects. Finally, the metrics provided in this work are essential to comprehensively understanding the effect of hydrogen on the macroscopic behavior of α-Fe.

Original language	English (US)
Pages (from-to)	1398-1403
Number of pages	6
Journal	JOM
Volume	69
Issue number	8
DOIs	https://doi.org/10.1007/s11837-017-2386-7
State	Published - Aug 1 2017

ASJC Scopus subject areas

General Materials Science
General Engineering

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title = "Energetics of Hydrogen Segregation to α-Fe Grain Boundaries for Modeling Stress Corrosion Cracking",

abstract = "The physics of embrittlement is dictated by the various interactions between the impurities/defects and the local structure in polycrystalline material systems. In this study, a physically motivated model that describes the degree of interaction of hydrogen (H) defects on the segregation behavior to α-Fe grain boundaries (GBs) is developed. Molecular statics simulations were performed to quantify the segregation behavior of 1–2 H atoms at various interstitial sites around the <100>, <110>, <111>, and <112> symmetric tilt GBs. The results provide insights into the concentration profile of hydrogen defects along different GBs. Furthermore, the model accurately links the intrinsic GB character by quantifying the segregation length scale for the individual GBs based on the segregation behavior of defects. Finally, the metrics provided in this work are essential to comprehensively understanding the effect of hydrogen on the macroscopic behavior of α-Fe.",

author = "M. Rajagopalan and I. Adlakha and Tschopp, {M. A.} and Kiran Solanki",

note = "Funding Information: The authors gratefully acknowledge support from the Office of Naval Research under Contract N00014-16-1-2174. Publisher Copyright: {\textcopyright} 2017, The Minerals, Metals & Materials Society. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.",

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doi = "10.1007/s11837-017-2386-7",

language = "English (US)",

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AU - Rajagopalan, M.

AU - Adlakha, I.

AU - Tschopp, M. A.

AU - Solanki, Kiran

N1 - Funding Information: The authors gratefully acknowledge support from the Office of Naval Research under Contract N00014-16-1-2174. Publisher Copyright: © 2017, The Minerals, Metals & Materials Society. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.

PY - 2017/8/1

Y1 - 2017/8/1

N2 - The physics of embrittlement is dictated by the various interactions between the impurities/defects and the local structure in polycrystalline material systems. In this study, a physically motivated model that describes the degree of interaction of hydrogen (H) defects on the segregation behavior to α-Fe grain boundaries (GBs) is developed. Molecular statics simulations were performed to quantify the segregation behavior of 1–2 H atoms at various interstitial sites around the <100>, <110>, <111>, and <112> symmetric tilt GBs. The results provide insights into the concentration profile of hydrogen defects along different GBs. Furthermore, the model accurately links the intrinsic GB character by quantifying the segregation length scale for the individual GBs based on the segregation behavior of defects. Finally, the metrics provided in this work are essential to comprehensively understanding the effect of hydrogen on the macroscopic behavior of α-Fe.

AB - The physics of embrittlement is dictated by the various interactions between the impurities/defects and the local structure in polycrystalline material systems. In this study, a physically motivated model that describes the degree of interaction of hydrogen (H) defects on the segregation behavior to α-Fe grain boundaries (GBs) is developed. Molecular statics simulations were performed to quantify the segregation behavior of 1–2 H atoms at various interstitial sites around the <100>, <110>, <111>, and <112> symmetric tilt GBs. The results provide insights into the concentration profile of hydrogen defects along different GBs. Furthermore, the model accurately links the intrinsic GB character by quantifying the segregation length scale for the individual GBs based on the segregation behavior of defects. Finally, the metrics provided in this work are essential to comprehensively understanding the effect of hydrogen on the macroscopic behavior of α-Fe.

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Energetics of Hydrogen Segregation to α-Fe Grain Boundaries for Modeling Stress Corrosion Cracking

Abstract

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