An understanding of hydrogen embrittlement in nickel grain boundaries from first principles

Here, the segregation and accumulation of hydrogen in Ni grain boundaries, and its effects on cohesion and tensile mechanical strength were studied by means of density functional theory simulations. Three model grain boundaries were considered: the Σ3(11¯1)[110], Σ5(120)[001] and Σ11(11¯0)[113], as...

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Autores principales:	Han Lin Mai, Xiang-Yuan Cui, Daniel Scheiber, Lorenz Romaner, Simon P. Ringer
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Hydrogen embrittlement Density functional theory Grain boundaries Mechanical properties Nickel alloys Grain boundary cohesion Materials of engineering and construction. Mechanics of materials TA401-492
Acceso en línea:	https://doaj.org/article/7da005ee6fda4171b1d0cbdd7a59dabe
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spelling	oai:doaj.org-article:7da005ee6fda4171b1d0cbdd7a59dabe2021-11-28T04:27:46ZAn understanding of hydrogen embrittlement in nickel grain boundaries from first principles0264-127510.1016/j.matdes.2021.110283https://doaj.org/article/7da005ee6fda4171b1d0cbdd7a59dabe2021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S0264127521008388https://doaj.org/toc/0264-1275Here, the segregation and accumulation of hydrogen in Ni grain boundaries, and its effects on cohesion and tensile mechanical strength were studied by means of density functional theory simulations. Three model grain boundaries were considered: the Σ3(11¯1)[110], Σ5(120)[001] and Σ11(11¯0)[113], as representatives for the highly coherent twin, high energy random high angle, and “special” low energy highly coherent grain boundaries, respectively. Hydrogen segregation was found to be favourable in the Σ5 and Σ11 grain boundaries, but not in the Σ3. Hydrogen accumulation studied via a comprehensive site-permutation analysis revealed the mechanisms for how H accumulation capacity varies as a function of grain boundary character. We show that the interfacial cohesion of boundaries can diminish by between 6.7–37.5% at varying levels of H-accumulation. The cohesion of the grain boundaries was analysed using a novel chemical bond-order based approach, enabling a quantitative atomistic determination of the fracture paths arising from hydrogen embrittlement. These simulations explain the details of why grain boundary character is the principal determinant of the likelihood of hydrogen segregation and accumulation, and hence their vulnerability to hydrogen-enhanced decohesion. This knowledge can be used in the design of thermomechanical processes to achieve grain boundary engineering for resistance to hydrogen embrittlement.Han Lin MaiXiang-Yuan CuiDaniel ScheiberLorenz RomanerSimon P. RingerElsevierarticleHydrogen embrittlementDensity functional theoryGrain boundariesMechanical propertiesNickel alloysGrain boundary cohesionMaterials of engineering and construction. Mechanics of materialsTA401-492ENMaterials & Design, Vol 212, Iss , Pp 110283- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Hydrogen embrittlement Density functional theory Grain boundaries Mechanical properties Nickel alloys Grain boundary cohesion Materials of engineering and construction. Mechanics of materials TA401-492
spellingShingle	Hydrogen embrittlement Density functional theory Grain boundaries Mechanical properties Nickel alloys Grain boundary cohesion Materials of engineering and construction. Mechanics of materials TA401-492 Han Lin Mai Xiang-Yuan Cui Daniel Scheiber Lorenz Romaner Simon P. Ringer An understanding of hydrogen embrittlement in nickel grain boundaries from first principles
description	Here, the segregation and accumulation of hydrogen in Ni grain boundaries, and its effects on cohesion and tensile mechanical strength were studied by means of density functional theory simulations. Three model grain boundaries were considered: the Σ3(11¯1)[110], Σ5(120)[001] and Σ11(11¯0)[113], as representatives for the highly coherent twin, high energy random high angle, and “special” low energy highly coherent grain boundaries, respectively. Hydrogen segregation was found to be favourable in the Σ5 and Σ11 grain boundaries, but not in the Σ3. Hydrogen accumulation studied via a comprehensive site-permutation analysis revealed the mechanisms for how H accumulation capacity varies as a function of grain boundary character. We show that the interfacial cohesion of boundaries can diminish by between 6.7–37.5% at varying levels of H-accumulation. The cohesion of the grain boundaries was analysed using a novel chemical bond-order based approach, enabling a quantitative atomistic determination of the fracture paths arising from hydrogen embrittlement. These simulations explain the details of why grain boundary character is the principal determinant of the likelihood of hydrogen segregation and accumulation, and hence their vulnerability to hydrogen-enhanced decohesion. This knowledge can be used in the design of thermomechanical processes to achieve grain boundary engineering for resistance to hydrogen embrittlement.
format	article
author	Han Lin Mai Xiang-Yuan Cui Daniel Scheiber Lorenz Romaner Simon P. Ringer
author_facet	Han Lin Mai Xiang-Yuan Cui Daniel Scheiber Lorenz Romaner Simon P. Ringer
author_sort	Han Lin Mai
title	An understanding of hydrogen embrittlement in nickel grain boundaries from first principles
title_short	An understanding of hydrogen embrittlement in nickel grain boundaries from first principles
title_full	An understanding of hydrogen embrittlement in nickel grain boundaries from first principles
title_fullStr	An understanding of hydrogen embrittlement in nickel grain boundaries from first principles
title_full_unstemmed	An understanding of hydrogen embrittlement in nickel grain boundaries from first principles
title_sort	understanding of hydrogen embrittlement in nickel grain boundaries from first principles
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/7da005ee6fda4171b1d0cbdd7a59dabe
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An understanding of hydrogen embrittlement in nickel grain boundaries from first principles

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