Misoriented grain boundaries vicinal to the (111) &lt;11¯0&gt; twin in nickel part II: Thermodynamics of hydrogen segregation

O’Brien, Christopher J.; Foiles, Stephen M.

doi:10.1080/14786435.2016.1163434

Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation

Journal Article · Tue Apr 19 00:00:00 UTC 2016 · Philosophical Magazine (2003, Print)

DOI:https://doi.org/10.1080/14786435.2016.1163434· OSTI ID:1263646

O’Brien, Christopher J. ^[1]; Foiles, Stephen M. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the Σ3 (111) <11¯0> (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. In conclusion, free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1263646

Report Number(s):: SAND--2016-3147J; 644873

Journal Information:: Philosophical Magazine (2003, Print), Journal Name: Philosophical Magazine (2003, Print) Journal Issue: 14 Vol. 96; ISSN 1478-6435

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

References (46)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
The H−Ni (Hydrogen-Nickel) system Wayman, M. L.; Weatherly, G. C. Bulletin of Alloy Phase Diagrams, Vol. 10, Issue 5 https://doi.org/10.1007/BF02882416	journal	October 1989
What does it mean to be special? The significance and application of the Brandon criterion King, Alexander H.; Shekhar, Shashank Journal of Materials Science, Vol. 41, Issue 23 https://doi.org/10.1007/s10853-006-0665-8	journal	December 2006
A Nanoscale Study of Dislocation Nucleation at the Crack Tip in the Nickel-Hydrogen System Solanki, K. N.; Ward, D. K.; Bammann, D. J. Metallurgical and Materials Transactions A, Vol. 42, Issue 2 https://doi.org/10.1007/s11661-010-0451-8	journal	October 2010
On Modeling Hydrogen-Induced Crack Propagation Under Sustained Load Dadfarnia, Mohsen; Somerday, Brian p.; Schembri, Philip E. JOM, Vol. 66, Issue 8 https://doi.org/10.1007/s11837-014-1050-8	journal	June 2014
Grain Boundary Contributions to Hydrogen-Affected Plasticity in Ni-201 Lawrence, Samantha K.; Somerday, Brian P.; Moody, Neville R. JOM, Vol. 66, Issue 8 https://doi.org/10.1007/s11837-014-1062-4	journal	July 2014
The structure of high-angle grain boundaries Brandon, D. G. Acta Metallurgica, Vol. 14, Issue 11 https://doi.org/10.1016/0001-6160(66)90168-4	journal	November 1966
Thermodynamics of the hydrogen-nickel system McLellan, Rex B.; Sutter, P. L. Acta Metallurgica, Vol. 32, Issue 12 https://doi.org/10.1016/0001-6160(84)90165-2	journal	December 1984
Intergranular fracture of nickel: the effect of hydrogen-sulfur co-segregation Lassila, D. H.; Birnbaum, H. K. Acta Metallurgica, Vol. 35, Issue 7 https://doi.org/10.1016/0001-6160(87)90127-1	journal	July 1987
Agglomeration of hydrogen-induced vacancies in nickel Osono, H.; Kino, T.; Kurokawa, Y. Journal of Alloys and Compounds, Vol. 231, Issue 1-2 https://doi.org/10.1016/0925-8388(95)01835-2	journal	December 1995
Systematic analysis of local atomic structure combined with 3D computer graphics Faken, Daniel; Jónsson, Hannes Computational Materials Science, Vol. 2, Issue 2 https://doi.org/10.1016/0927-0256(94)90109-0	journal	March 1994
Structure-dependence of intergranular corrosion in high purity nickel Palumbo, G.; Aust, K. T. Acta Metallurgica et Materialia, Vol. 38, Issue 11 https://doi.org/10.1016/0956-7151(90)90101-L	journal	November 1990
Superabundant vacancy formation in Ni–H alloys Fukai, Y.; Shizuku, Y.; Kurokawa, Y. Journal of Alloys and Compounds, Vol. 329, Issue 1-2 https://doi.org/10.1016/S0925-8388(01)01603-6	journal	November 2001
Modifications to the microstructural topology in f.c.c. materials through thermomechanical processing Kumar, Mukul; King, Wayne E.; Schwartz, Adam J. Acta Materialia, Vol. 48, Issue 9 https://doi.org/10.1016/S1359-6454(00)00045-8	journal	May 2000
Solute-atom segregation to 〈110〉 symmetric tilt grain boundaries Rittner, J. D.; Seidman, D. N. Acta Materialia, Vol. 45, Issue 8 https://doi.org/10.1016/S1359-6454(97)00002-5	journal	August 1997
Hydrogen effects on the character of dislocations in high-purity aluminum Ferreira, P. J.; Robertson, I. M.; Birnbaum, H. K. Acta Materialia, Vol. 47, Issue 10 https://doi.org/10.1016/S1359-6454(99)00156-1	journal	August 1999
Structure and free volume of 〈110〉 symmetric tilt grain boundaries with the E structural unit Tschopp, M. A.; Tucker, G. J.; McDowell, D. L. Acta Materialia, Vol. 55, Issue 11 https://doi.org/10.1016/j.actamat.2007.03.012	journal	June 2007
Hydrogen effects on nanovoid nucleation at nickel grain boundaries Chandler, Mei Q.; Horstemeyer, M. F.; Baskes, M. I. Acta Materialia, Vol. 56, Issue 3 https://doi.org/10.1016/j.actamat.2007.10.037	journal	February 2008
Five-parameter grain boundary distribution of commercially grain boundary engineered nickel and copper Randle, V.; Rohrer, G. S.; Miller, H. M. Acta Materialia, Vol. 56, Issue 10 https://doi.org/10.1016/j.actamat.2008.01.039	journal	June 2008
Grain-boundary engineering markedly reduces susceptibility to intergranular hydrogen embrittlement in metallic materials Bechtle, S.; Kumar, M.; Somerday, B. P. Acta Materialia, Vol. 57, Issue 14 https://doi.org/10.1016/j.actamat.2009.05.012	journal	August 2009
Comparing calculated and measured grain boundary energies in nickel Rohrer, Gregory S.; Holm, Elizabeth A.; Rollett, Anthony D. Acta Materialia, Vol. 58, Issue 15 https://doi.org/10.1016/j.actamat.2010.05.042	journal	September 2010
Hydrogen-induced intergranular failure in nickel revisited Martin, M. L.; Somerday, B. P.; Ritchie, R. O. Acta Materialia, Vol. 60, Issue 6-7 https://doi.org/10.1016/j.actamat.2012.01.040	journal	April 2012
Grain size and grain-boundary effects on diffusion and trapping of hydrogen in pure nickel Oudriss, A.; Creus, J.; Bouhattate, J. Acta Materialia, Vol. 60, Issue 19 https://doi.org/10.1016/j.actamat.2012.09.004	journal	November 2012
Solute concentrations and stresses in nanograined H–Pd solid solution Ren, Hang; Yang, Xusheng; Gao, Yao Acta Materialia, Vol. 61, Issue 14 https://doi.org/10.1016/j.actamat.2013.05.037	journal	August 2013
Nanocrystalline grain boundary engineering: Increasing Σ3 boundary fraction in pure Ni with thermomechanical treatments Bober, David B.; Kumar, Mukul; Rupert, Timothy J. Acta Materialia, Vol. 86 https://doi.org/10.1016/j.actamat.2014.11.034	journal	March 2015
On the interaction of solutes with grain boundaries Dingreville, Rémi; Berbenni, Stéphane Acta Materialia, Vol. 104 https://doi.org/10.1016/j.actamat.2015.11.017	journal	February 2016
Structural characterization of deformed crystals by analysis of common atomic neighborhood Tsuzuki, Helio; Branicio, Paulo S.; Rino, José P. Computer Physics Communications, Vol. 177, Issue 6 https://doi.org/10.1016/j.cpc.2007.05.018	journal	September 2007
Hydrogen embrittlement in nickel, visited by first principles modeling, cohesive zone simulation and nanomechanical testing Alvaro, A.; Thue Jensen, I.; Kheradmand, N. International Journal of Hydrogen Energy, Vol. 40, Issue 47 https://doi.org/10.1016/j.ijhydene.2015.06.069	journal	December 2015
Modeling a distribution of point defects as misfitting inclusions in stressed solids Cai, W.; Sills, R. B.; Barnett, D. M. Journal of the Mechanics and Physics of Solids, Vol. 66 https://doi.org/10.1016/j.jmps.2014.01.015	journal	May 2014
Traction–separation relationships for hydrogen induced grain boundary embrittlement in nickel via molecular dynamics simulations Barrows, Wesley; Dingreville, Rémi; Spearot, Douglas Materials Science and Engineering: A, Vol. 650 https://doi.org/10.1016/j.msea.2015.10.042	journal	January 2016
The diffusion and trapping of hydrogen along the grain boundaries in polycrystalline nickel Oudriss, A.; Creus, J.; Bouhattate, J. Scripta Materialia, Vol. 66, Issue 1 https://doi.org/10.1016/j.scriptamat.2011.09.036	journal	January 2012
First-Principles Study of Superabundant Vacancy Formation in Metal Hydrides Zhang, Changjun; Alavi, Ali Journal of the American Chemical Society, Vol. 127, Issue 27 https://doi.org/10.1021/ja050475w	journal	July 2005
The dual role of coherent twin boundaries in hydrogen embrittlement Seita, Matteo; Hanson, John P.; Gradečak, Silvija Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7164	journal	February 2015
Atomic Structure of Grain Boundaries and Intergranular Segregation Vitek, V.; Wang, Gui Jin Le Journal de Physique Colloques, Vol. 43, Issue C6 https://doi.org/10.1051/jphyscol:1982615	journal	December 1982
VORO++ : A three-dimensional Voronoi cell library in C++ Rycroft, Chris H. Chaos: An Interdisciplinary Journal of Nonlinear Science, Vol. 19, Issue 4 https://doi.org/10.1063/1.3215722	journal	December 2009
Testing continuum concepts for hydrogen embrittlement in metals using atomistics Song, J.; Soare, M.; Curtin, W. A. Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 4 https://doi.org/10.1088/0965-0393/18/4/045003	journal	March 2010
Quantitative tracking of grain structure evolution in a nanocrystalline metal during cyclic loading Panzarino, Jason F.; Ramos, Jesus J.; Rupert, Timothy J. Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 2 https://doi.org/10.1088/0965-0393/23/2/025005	journal	January 2015
Trapping of hydrogen to lattice defects in nickel Angelo, J. E.; Moody, N. R.; Baskes, M. I. Modelling and Simulation in Materials Science and Engineering, Vol. 3, Issue 3 https://doi.org/10.1088/0965-0393/3/3/001	journal	May 1995
Trapping of hydrogen to lattice defects in nickel Baskes, M. I.; Sha, Xianwei; Angelo, J. E. Modelling and Simulation in Materials Science and Engineering, Vol. 5, Issue 6 https://doi.org/10.1088/0965-0393/5/6/007	journal	November 1997
Grain-boundary dissociation by the emission of stacking faults Rittner, J. D.; Seidman, D. N.; Merkle, K. L. Physical Review B, Vol. 53, Issue 8 https://doi.org/10.1103/PhysRevB.53.R4241	journal	February 1996
Erratum: Grain-boundary dissociation by the emission of stacking faults Rittner, J. D.; Seidman, D. N.; Merkle, K. L. Physical Review B, Vol. 54, Issue 7 https://doi.org/10.1103/PhysRevB.54.5179.2	journal	August 1996
Hydrogen-enhanced dislocation activity and vacancy formation during nanoindentation of nickel Wen, M.; Zhang, L.; An, B. Physical Review B, Vol. 80, Issue 9 https://doi.org/10.1103/PhysRevB.80.094113	journal	September 2009
Thermodynamics of coherent interfaces under mechanical stresses. I. Theory Frolov, T.; Mishin, Y. Physical Review B, Vol. 85, Issue 22 https://doi.org/10.1103/PhysRevB.85.224106	journal	June 2012
Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries Frolov, T.; Mishin, Y. Physical Review B, Vol. 85, Issue 22 https://doi.org/10.1103/PhysRevB.85.224107	journal	June 2012
Effect of Fe Segregation on the Migration of a Non-Symmetric Σ5 Tilt Grain Boundary in Al Mendelev, M. I.; Srolovitz, D. J.; Ackland, G. J. Journal of Materials Research, Vol. 20, Issue 1 https://doi.org/10.1557/JMR.2005.0024	journal	January 2005
Hydrogen-Induced Superabundant Vacancies and Diffusion Enhancement in Some FCC Metals Fukai, Yuh; Haraguchi, Tomohide; Hayashi, E. Defect and Diffusion Forum, Vol. 194-199 https://doi.org/10.4028/www.scientific.net/DDF.194-199.1063	journal	April 2001

Cited By (2)

A machine learning approach to model solute grain boundary segregation Huber, Liam; Hadian, Raheleh; Grabowski, Blazej npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0122-7	journal	November 2018
A machine learning approach to model solute grain boundary segregation Huber, Liam; Hadian, Raheleh; Grabowski, Blazej Universität Stuttgart https://doi.org/10.18419/opus-11395	collection	January 2018

Similar Records

Misoriented grain boundaries vicinal to the (1 1 1) <1 1¯0> twin in nickel Part I: Thermodynamics & temperature-dependent structure

Journal Article · Wed Mar 30 00:00:00 UTC 2016 · Philosophical Magazine (2003, Print) · OSTI ID:1258447

On the interaction of solutes with grain boundaries

Journal Article · Sun Nov 01 00:00:00 UTC 2015 · Acta Materialia · OSTI ID:1238646

Hydrogen segregation to inclined ^{Σ3 < 110 >}twin grain boundaries in nickel

Journal Article · Thu Aug 04 00:00:00 UTC 2016 · Philosophical Magazine (2003, Print) · OSTI ID:1343269

Related Subjects

36 MATERIALS SCIENCE
grain boundaries
grain boundary engineering
hydrogen embrittlement
hydrogen in metals
interfacial segregation
misorientation
nickel
twins

Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation

Citation Formats

References (46)

Cited By (2)

Similar Records

Related Subjects