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 »
- Authors:
-
- 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. https://doi.org/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. https://doi.org/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 = {Thu Aug 04 00:00:00 EDT 2016},
month = {Thu Aug 04 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
Stabilization of extended stacking faults by {111}/{112} twin junction interactions
journal, October 2007
- Marquis, Emmanuelle A.; Medlin, Douglas L.; Léonard, François
- Acta Materialia, Vol. 55, Issue 17
Grain boundary engineering: an overview after 25 years
journal, March 2010
- Randle, V.
- Materials Science and Technology, Vol. 26, Issue 3
Observations of roughening/de-faceting phase transitions in grain boundaries
journal, August 1989
- Hsieh, T. E.; Balluffi, R. W.
- Acta Metallurgica, Vol. 37, Issue 8
A dislocation-based description of grain boundary dissociation: application to a 90° 〈110〉 tilt boundary in gold
journal, October 2001
- Medlin, D. L.; Foiles, S. M.; Cohen, D.
- Acta Materialia, Vol. 49, Issue 18
Structure and motion of junctions between coherent and incoherent twin boundaries in copper
journal, September 2009
- Brown, J. A.; Ghoniem, N. M.
- Acta Materialia, Vol. 57, Issue 15
Theoretical and experimental investigations of structures and energies of Σ = 3, [112] tilt grain boundaries in copper
journal, May 1998
- Schmidt, C.; Finnis, M. W.; Ernst, F.
- Philosophical Magazine A, Vol. 77, Issue 5
Misoriented grain boundaries vicinal to the twin in nickel Part I: thermodynamics & temperature-dependent structure
journal, March 2016
- O’Brien, Christopher J.; Medlin, Douglas L.; Foiles, Stephen M.
- Philosophical Magazine, Vol. 96, Issue 13
Structure and stability of Σ3 grain boundaries in face centered cubic metals
journal, February 2013
- Wang, J.; Li, N.; Misra, A.
- Philosophical Magazine, Vol. 93, Issue 4
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Why Do Grain Boundaries Exhibit Finite Facet Lengths?
journal, June 2003
- Hamilton, J. C.; Siegel, Donald J.; Daruka, Istvan
- Physical Review Letters, Vol. 90, Issue 24
Finite-Size Effects on the Structure of Grain Boundaries
journal, October 2004
- Marquis, E. A.; Hamilton, J. C.; Medlin, D. L.
- Physical Review Letters, Vol. 93, Issue 15
Structural unit and faceting description of Σ3 asymmetric tilt grain boundaries
journal, September 2007
- Tschopp, Mark A.; McDowell, David L.
- Journal of Materials Science, Vol. 42, Issue 18
Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys
journal, September 1996
- Cai, J.; Ye, Y. Y.
- Physical Review B, Vol. 54, Issue 12
First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel
journal, October 2015
- Di Stefano, Davide; Mrovec, Matous; Elsässer, Christian
- Acta Materialia, Vol. 98
Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations
journal, May 2001
- Mishin, Y.; Mehl, M. J.; Papaconstantopoulos, D. A.
- Physical Review B, Vol. 63, Issue 22
Traction–separation relationships for hydrogen induced grain boundary embrittlement in nickel via molecular dynamics simulations
journal, January 2016
- Barrows, Wesley; Dingreville, Rémi; Spearot, Douglas
- Materials Science and Engineering: A, Vol. 650
Structural characterization of deformed crystals by analysis of common atomic neighborhood
journal, September 2007
- Tsuzuki, Helio; Branicio, Paulo S.; Rino, José P.
- Computer Physics Communications, Vol. 177, Issue 6
Landau theory of flattening phase transition in grain boundaries
journal, March 1994
- Brokman, A.; Marchenko, V. I.
- Scripta Metallurgica et Materialia, Vol. 30, Issue 5
Structure and energetics of clean and hydrogenated Ni surfaces and symmetrical tilt grain boundaries using the embedded-atom method
journal, December 2003
- Shiga, Motoyuki; Yamaguchi, Masatake; Kaburaki, Hideo
- Physical Review B, Vol. 68, Issue 24
Dislocation nucleation in Σ3 asymmetric tilt grain boundaries
journal, February 2008
- Tschopp, M. A.; McDowell, D. L.
- International Journal of Plasticity, Vol. 24, Issue 2
Hydrogen embrittlement in nickel, visited by first principles modeling, cohesive zone simulation and nanomechanical testing
journal, December 2015
- Alvaro, A.; Thue Jensen, I.; Kheradmand, N.
- International Journal of Hydrogen Energy, Vol. 40, Issue 47
Grain size and grain-boundary effects on diffusion and trapping of hydrogen in pure nickel
journal, November 2012
- Oudriss, A.; Creus, J.; Bouhattate, J.
- Acta Materialia, Vol. 60, Issue 19
Atomic Structure of Grain Boundaries and Intergranular Segregation
journal, December 1982
- Vitek, V.; Wang, Gui Jin
- Le Journal de Physique Colloques, Vol. 43, Issue C6
Observation of [110) tilt boundary structures in gold by high resolution HVEM
journal, May 1981
- Ichinose, H.; Ishida, Y.
- Philosophical Magazine A, Vol. 43, Issue 5
Grain boundary design and control for intergranular stress-corrosion resistance
journal, August 1991
- Palumbo, G.; King, P. J.; Aust, K. T.
- Scripta Metallurgica et Materialia, Vol. 25, Issue 8
The diffusion and trapping of hydrogen along the grain boundaries in polycrystalline nickel
journal, January 2012
- Oudriss, A.; Creus, J.; Bouhattate, J.
- Scripta Materialia, Vol. 66, Issue 1
HRTEM study of defects in twin boundaries of ultra-fine grained copper
journal, February 2007
- Sennour, M.; Lartigue-Korinek, S.; Champion, Y.
- Philosophical Magazine, Vol. 87, Issue 10
Dislocation emission at junctions between Σ=3 grain boundaries in gold thin films
journal, June 2002
- Lucadamo, G.; Medlin, D. L.
- Acta Materialia, Vol. 50, Issue 11
Structure-dependence of intergranular corrosion in high purity nickel
journal, November 1990
- Palumbo, G.; Aust, K. T.
- Acta Metallurgica et Materialia, Vol. 38, Issue 11
Theoretical prediction and direct observation of the 9 R structure in Ag
journal, July 1992
- Ernst, F.; Finnis, M. W.; Hofmann, D.
- Physical Review Letters, Vol. 69, Issue 4
The structure of high-angle grain boundaries
journal, November 1966
- Brandon, D. G.
- Acta Metallurgica, Vol. 14, Issue 11
Modifications to the microstructural topology in f.c.c. materials through thermomechanical processing
journal, May 2000
- Kumar, Mukul; King, Wayne E.; Schwartz, Adam J.
- Acta Materialia, Vol. 48, Issue 9
Grain-boundary engineering markedly reduces susceptibility to intergranular hydrogen embrittlement in metallic materials
journal, August 2009
- Bechtle, S.; Kumar, M.; Somerday, B. P.
- Acta Materialia, Vol. 57, Issue 14
〈110〉 symmetric tilt grain-boundary structures in fcc metals with low stacking-fault energies
journal, September 1996
- Rittner, J. D.; Seidman, D. N.
- Physical Review B, Vol. 54, Issue 10
Solute segregation and classification of [100] tilt grain boundaries in α-iron: consequences for grain boundary engineering
journal, August 2003
- Lejček, Pavel; Hofmann, Siegfried; Paidar, Václav
- Acta Materialia, Vol. 51, Issue 13
Five-parameter grain boundary distribution of commercially grain boundary engineered nickel and copper
journal, June 2008
- Randle, V.; Rohrer, G. S.; Miller, H. M.
- Acta Materialia, Vol. 56, Issue 10
The influence of grain boundary inclination on the structure and energy of σ = 3 grain boundaries in copper
journal, December 1992
- Wolf, U.; Ernst, F.; Muschik, T.
- Philosophical Magazine A, Vol. 66, Issue 6
Structures and energies of Σ 3 asymmetric tilt grain boundaries in copper and aluminium
journal, August 2007
- Tschopp, M. A.; McDowell, D. L.
- Philosophical Magazine, Vol. 87, Issue 22
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009
- Stukowski, Alexander
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1
Systematic analysis of local atomic structure combined with 3D computer graphics
journal, March 1994
- Faken, Daniel; Jónsson, Hannes
- Computational Materials Science, Vol. 2, Issue 2
Thermodynamics of the hydrogen-nickel system
journal, December 1984
- McLellan, Rex B.; Sutter, P. L.
- Acta Metallurgica, Vol. 32, Issue 12
A computer simulation study of 〈001〉 and 〈111〉 tilt boundaries: the multiplicity of structures
journal, July 1984
- Gui Jin Wang, ; Sutton, A. P.; Vitek, V.
- Acta Metallurgica, Vol. 32, Issue 7
An investigation of the origin and growth of annealing twins
journal, September 1963
- Dash, S.; Brown, N.
- Acta Metallurgica, Vol. 11, Issue 9
Structure and free volume of 〈110〉 symmetric tilt grain boundaries with the E structural unit
journal, June 2007
- Tschopp, M. A.; Tucker, G. J.; McDowell, D. L.
- Acta Materialia, Vol. 55, Issue 11
Trapping of hydrogen to lattice defects in nickel
journal, November 1997
- Baskes, M. I.; Sha, Xianwei; Angelo, J. E.
- Modelling and Simulation in Materials Science and Engineering, Vol. 5, Issue 6
Misoriented grain boundaries vicinal to the (111)⟨11¯0⟩ twin in Nickel part II: thermodynamics of hydrogen segregation
journal, April 2016
- O’Brien, Christopher J.; Foiles, Stephen M.
- Philosophical Magazine, Vol. 96, Issue 14
Trapping of hydrogen to lattice defects in nickel
journal, May 1995
- Angelo, J. E.; Moody, N. R.; Baskes, M. I.
- Modelling and Simulation in Materials Science and Engineering, Vol. 3, Issue 3
The dual role of coherent twin boundaries in hydrogen embrittlement
journal, February 2015
- Seita, Matteo; Hanson, John P.; Gradečak, Silvija
- Nature Communications, Vol. 6, Issue 1
Works referencing / citing this record:
A machine learning approach to model solute grain boundary segregation
journal, November 2018
- Huber, Liam; Hadian, Raheleh; Grabowski, Blazej
- npj Computational Materials, Vol. 4, Issue 1
A machine learning approach to model solute grain boundary segregation
collection, January 2018
- Huber, Liam; Hadian, Raheleh; Grabowski, Blazej
- Universität Stuttgart
Alloying induces directionally-dependent mobility and alters migration mechanisms of faceted grain boundaries
journal, March 2021
- McCarthy, Megan J.; Rupert, Timothy J.
- Scripta Materialia, Vol. 194