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Journal of Materials Science
Erschienen in: Journal of Materials Science 1/2017

21.09.2016 | Original Paper

Role of grain boundary character on oxygen and hydrogen segregation-induced embrittlement in polycrystalline Ni

verfasst von: Jie Chen, Avinash M. Dongare

Erschienen in: Journal of Materials Science | Ausgabe 1/2017

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Abstract

Density functional theory (DFT) calculations are carried out to investigate the role of grain boundaries on the energetics related to the oxygen and hydrogen segregation-induced embrittlement in polycrystalline Ni systems. Four model grain boundary (GB) systems for nickel are chosen to investigate this effect. These model GBs are the Σ5 (012) GB, the Σ5 (013) GB, the Σ11 (113) GB, and the Σ3 (111) coherent twin boundary (CTB). The chosen GBs enable the investigation of the role of the CTB in the embrittlement and decohesion mechanisms in comparison with the other GBs. The embrittling mechanism considered here is based on the investigation of the energetics related to (a) the segregation of atoms of embrittling species (oxygen, hydrogen) at the GB; (b) the formation of vacancies due to the segregation of embrittling species at the GB; and (c) the energetics related to decohesion at the GB as a function of concentration/accumulation of the embrittling species at the GB. DFT calculations suggest that the segregation of the embrittling species and the embrittling effect are closely related to the local atomic structure of the GB and the associated excess free volume. In particular, it is found that the Σ3 (111) CTB is less prone to segregation of oxygen and hydrogen based on the binding energetics of the embrittling species. However, among all the GBs considered, the Σ3 (111) CTB is found to be most susceptible to GB decohesion and crack formation in the presence of small amounts of segregated oxygen atoms. This dual behavior of the Σ3 (111) CTB is also confirmed for the case of hydrogen as the embrittling species using DFT simulations. Thus, the segregation-resistant Σ3 (111) CTB is observed to be the most susceptible to crack formation in the presence of small amounts of segregated embrittling atoms. The energetics of segregation of the embrittling species and the effect of segregation on the vacancy formation energies and GB decohesion are discussed.
Vorheriger Artikel A review on the effect of rare-earth elements on texture evolution during processing of magnesium alloys
Nächster Artikel The onset and evolution of fatigue-induced abnormal grain growth in nanocrystalline Ni–Fe

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Literatur
1.
Pang XJ, Dwyer DJ, Gao M, Valerio P, Wei RP (1994) Surface enrichment and grain boundary segregation of niobium in Inconel 718 single and poly-crystals. Scr Metall et Mater 31:345–350CrossRef
2.
Fournier L, Delafosse D, Magnin T (2001) Oxidation induced intergranular cracking and Portevin-Le Chatelier effect in nickel base superalloy 718. Mater Sci Eng A 316:166–173CrossRef
3.
Carpenter W, Kang BS-J, Chang MK (1997) SAGBO Mechanism on high temperature cracking behavior of Ni-base superalloys, Proceeding of the. Superalloys 718, 625, 706, and Various Derivatives, Pittsburgh, p 679
4.
Smith DF, Smith JS, Russell KC, Smith DF (eds) (1990) Physical metallurgy of controlled expansion invar-type alloys. TMS, Warrendale, p 253
5.
Browning PF, Henry MF, Rajan K, Loria EA (eds) (1997) Superalloys 718, 625, 706 and various derivatives. TMS, Warrendale, p 665
6.
Rösler J, Müller S (1998) Protection of Ni-based superalloys against stress accelerated grain boundary oxidation (SAGBO) by grain boundary oxidation by grain boundary chemistry modification. Scripta Mater 40:257–263CrossRef
7.
Bricknell H, Woodford DA (1981) The embrittlement of nickel following high temperature air exposure. Metall Trans A 12:425–433CrossRef
8.
Woodford DA (1981) Environmental damage of a cast nickel base superalloy. Metall Trans A 12:299–308CrossRef
9.
Pfaendtner JA, McMahon CJ Jr (2001) Oxygen-induced intergranular cracking of a Ni-base alloy at elevated temperatures—an example of dynamic embrittlement. Acta Mater 49:3369–3377CrossRef
10.
Rezende MC, Araújo LS, Gabriel SB, Dille J, De Almeida LH (2015) Oxidation assisted intergranular cracking under loading at dynamic strain aging temperatures in Inconel 718 superalloy. J Alloys Compd 643:S256–S259CrossRef
11.
Krupp U (2005) Dynamic Embrittlement—time–dependent quasi–brittle intergranular fracture at high temperatures. Int Mater Rev 50:83–97CrossRef
12.
Krupp U, Wagenhuber P, Kane WM et al (2005) Environmentally assisted brittle fracture of nickel-base superalloys at high temperatures, 11th international conference on fracture. ICF11, 01
13.
Perusin S, Monceau D, Andrieu E (2005) Investigations on the diffusion of oxygen in nickel at 1000 °C by SIMS analysis. J Electrochem Soc 152(12):E390–E397CrossRef
14.
Jiang DE, Carter EA (2004) First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metals. Acta Mater 52:4801–4807CrossRef
15.
Pundt A, Kirchheim R (2006) Hydrogen in metals: microstructural aspects. Annu Rev Mater Res 36:555–608CrossRef
16.
Matsumoto R, Taketomi S, Matsumoto S, Miyazaki N (2009) Atomistic simulations of hydrogen embrittlement. Int J Hydrog Energy 34:9576–9584CrossRef
17.
Oudriss A, Creus J, Bouhattate J et al (2012) Grain size and grain-boundary effects on diffusion and trapping of hydrogen in pure nickel. Acta Mater 60:6814–6828CrossRef
18.
Angelo JE, Moody NR, Baskes MI (1995) Trapping of hydrogen to lattice defects in nickel. Model Simul Mater Sci Eng 3:289–307CrossRef
19.
Yamaguchi M, Shiga M, Kaburaki H (2004) First-principles study on segregation energy and embrittling potency of hydrogen in Ni Σ5 (012) tilt grain boundary. J Phys Soc Jpn 73:441–449CrossRef
20.
Kart HH, Cagin T (2008) The effects of boron impurity atoms on nickel Σ5 (012) grain boundary by first principles calculations. J Achiev Mater Manuf Eng 30:177–181
21.
Siegel DJ, Hamilton JC (2005) Computational study of carbon segregation and diffusion within a nickel grain boundary. Acta Mater 53:87–96CrossRef
22.
Yamaguchi M, Shiga M, Kaburaki H (2005) Grain boundary decohesion by impurity segregation in a nickel-sulfur System. Science 21:307–397
23.
Schusteritsch G, Kaxiras E (2012) Sulfur-induced embrittlement of nickel: a first-principles study. Model Simul Mater Sci Eng 20:065007CrossRef
24.
Yamaguchi M, Shiga M, Kaburaki H (2006) Grain boundary decohesion by sulfur segregation in ferromagnetic iron and nickel—a first-principles study. Mater Trans 47:2682–2689CrossRef
25.
Kart HH, Uludogan M, Cagin T (2009) DFT studies of sulfur induced stress corrosion cracking in nickel. Comput Mater Sci 44:1236–1242CrossRef
26.
Chen L, Peng P, Zhuang HL, Zhou DW (2006) First-principle investigation of bismuth segregation at Σ5 (012) grain-boundaries in nickel. Trans Nonferrous Met Soc China 16:813–819CrossRef
27.
Gao Q, Widom M (2014) First-principles study of bismuth films at transition-metal grain boundaries. Phys Rev B 90:144102CrossRef
28.
Bentria ELT, Lefkaier IK, Bentria B (2013) The effect of vanadium impurity on Nickel Σ5 (012) grain boundary. Mater Sci Eng A 577:197–201CrossRef
29.
Liu WG, Han H, Ren CL et al (2014) First-principles study of intergranular embrittlement induced by Te in the Ni Σ5 grain boundary. Comput Mater Sci 88:22–27CrossRef
30.
Yamaguchi M, Shiga M, Kaburaki H (2004) Energetics of segregation and embrittling potency for non-transition elements in the Ni Σ5 (012) symmetrical tilt grain boundary: a first-principles study. J Phys 16:3933–3955
31.
Vsianska M, Sob M (2011) The effect of segregated sp-impurities on grain boundary and surface structure, magnetism and embrittlement in nickel. Prog Mater Sci 56:817–840CrossRef
32.
Razumovskiy VI, Lozovoi AY, Razumovskii IM (2015) First-principles-aided design of a new Ni-base superalloy: influence of transition metal alloying elements on grain boundary and bulk cohesion. Acta Mater 82:369–377CrossRef
33.
Liu W, Han H, Ren C, Yin H, Zou Y, Huai P, Xu H (2015) Effects of rare-earth on the cohesion of Ni Σ 5(012) grain boundary from first-principles calculations. Comput Mater Sci 96:374–378CrossRef
34.
Krupp U, Kane W, Pfaendtner JA et al (2004) Oxygen-induced intergranular fracture of the nickel-base alloy IN718 during mechanical loading at high temperatures. Mater Res 7:35–41CrossRef
35.
Yang SL, Krupp U, Christ HJ, Trindade VB (2005) The relationship between grain boundary character and the intergranular oxide distributionin IN718 superalloy. Adv Eng Mater 7(8):723–726CrossRef
36.
Palumbo G, Aust KT (1995) Solute effects in grain boundary engineering. Can Metall Quart 34:165–173CrossRef
37.
Watanabe T (1994) The impact of grain boundary character distribution on fracture in polycrystals. Mat Sci Eng A 176:39–49CrossRef
38.
Bechtle S, Kumar M, Somerday BP, Launey ME, Ritchie RO (2009) Grain-boundary engineering markedly reduces susceptibility to intergranular hydrogen embrittlement in metallic materials. Acta Mater 57:4148–4157CrossRef
39.
Stefano DD, Mrovec M, Elsässe C (2015) First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel. Acta Mater 98:306–312CrossRef
40.
Alvaro A, Jensen IT, Kheradmand N, Løvvik OM, Olden V (2015) Hydrogen embrittlement in nickel, visited by first principles modeling, cohesive zone simulation and nanomechanical testing. Int J Hydrog Energy 40:16892–16900CrossRef
41.
Barrowsa Wesley, Dingreville Rémi, Spearot Douglas (2016) Traction–separation relationships for hydrogen induced grain boundary embrittlement in nickel via molecular dynamics simulations. Mater Sci Eng, A 650:354–364CrossRef
42.
Seita M, Hanson JP, Gradecak S et al (2015) The dual role of coherent twin boundaries in hydrogen embrittlement. Nat Commun 6:6164CrossRef
43.
Creuze J, Berthier F, Tétot R (2001) Wetting and structural transition induced by segregation at grain boundaries: a Monte Carlo study. Phys Rev Lett 86:5735–5738CrossRef
44.
Frolov T, Olmsted DL, Asta M, Mishin Y (2013) Structural phase transformations in metallic grain boundaries. Nat Commun 4:1899CrossRef
45.
Frolov T, Asta M, Mishin Y (2015) Segregation-induced phase transformations in grain boundaries. Phys Rev B 92:020103(R)CrossRef
46.
Sangid MD, Sehitoglu H, Maier HJ, Niendorf T (2010) Grain boundary characterization and energetics of superalloys. Mater Sci Eng, A 527:7115–7125CrossRef
47.
Duparc OH, Poulat S, Larere A, Thibault J, Priester L (2000) High-resolution transmission electron microscopy observations and atomic simulations of the structures of exact and near Σ = 11, 332 tilt grain boundaries in nickel. Philos Mag A 80(4):853–870CrossRef
48.
Kresse G, Furthmüller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15–50CrossRef
49.
Kresse G, Furthmuller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186CrossRef
50.
Blochl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979CrossRef
51.
Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758–1775CrossRef
52.
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868CrossRef
53.
Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–5192CrossRef
54.
Čák M, Šob M, Hafner J (2008) First-principles study of magnetism at grain boundaries in iron and nickel. Phys Rev B 78:054418CrossRef
55.
Cho JH, Zhang ZY, Plummer EW (1999) Oscillatory lattice relaxation at metal surfaces. Phys Rev B 59:1677–1680CrossRef
56.
Steyskal EM, Oberdorfer B, Sprengel W (2012) Direct experimental determination of grain boundary excess volume in metals. Phys Rev Lett 108:055504CrossRef
57.
Olmsted DL, Foiles SM, Holm EA (2009) Survey of computed grain boundary properties in face-centered cubic metals: I. grain boundary energy. Acta Mater 57:3694–3703CrossRef
58.
59.
Seeger A, Schottky G (1959) Energy and electrical resistivity of high-angle grain boundaries in metals. Acta Metall 7:495–505CrossRef
60.
Zhang H, Srolovitz DJ (2006) Simulation and analysis of the migration mechanism of R5 tilt grain boundaries in an fcc metal. Acta Mater 54:623–633CrossRef
61.
Shiga M, Yamaguchi M, Kaburaki H (2003) Structure and energetics of clean and hydrogenated Ni surfaces and symmetrical tilt grain boundaries using the embedded-atom method. Phys Rev B 68:245402CrossRef
62.
Coleman SP, Spearot DE, Capolungo L (2013) Virtual diffraction analysis of Ni [0 1 0] symmetric tilt grain boundaries. Modell Simul Mater Sci Eng. 21:055020CrossRef
63.
Korhonen T, Puska MJ, Nieminen RM (1995) Vacancy-formation energies for fcc and bcc transition metals. Phys Rev B 51:9526–9532CrossRef
64.
Smedskjaer LC, Fluss MJ, Legnini DG, Chason MK, Siegel RW (1981) The vacancy formation enthalpy in Ni determined by positron annihilation. J Phys F 11:2221CrossRef
65.
Hashibon A, Elsässer C, Mishin Y, Gumbsch P (2007) First-principles study of thermodynamical and mechanical stabilities of thin copper film on tantalum. Phys Rev B 76:245434CrossRef
66.
Rose JH, Ferrante J, Smith JR (1981) Universal binding energy curves for metals and bimetallic interfaces. Phys Rev Lett 47:675–678CrossRef
67.
Zhang C, Alavi A (2005) First-principles study of superabundant vacancy formation in metal hydrides. J Am Chem Soc 127:9808–9817CrossRef
Metadaten
Titel
Role of grain boundary character on oxygen and hydrogen segregation-induced embrittlement in polycrystalline Ni
verfasst von
Jie Chen
Avinash M. Dongare
Publikationsdatum
21.09.2016
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 1/2017
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-016-0389-3

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