Dislocation nano-hydrides in nickel: Nucleation, evolution and effects on dislocation behaviors

León-Cázares, Fernando Daniel; Zhou, Xiaowang; Alleman, Coleman; San Marchi, Chris William

doi:10.1016/j.jmps.2025.106310

Dislocation nano-hydrides in nickel: Nucleation, evolution and effects on dislocation behaviors

Journal Article · Sun Aug 10 00:00:00 EDT 2025 · Journal of the Mechanics and Physics of Solids

DOI:https://doi.org/10.1016/j.jmps.2025.106310· OSTI ID:2997336

^[1]; Zhou, Xiaowang ^[1]; ^[1]; ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Nano-hydrides have been predicted to precipitate at the core of edge dislocations in the Ni-H system, a mechanism that may promote hydrogen embrittlement. However, nano-hydride nucleation, growth, and effects on dislocation behavior have seldom been explored. This work combines molecular dynamics grand canonical Monte Carlo (MD-GCMC) simulations and continuum modeling to uncover a wide range of phenomena linked to dislocation nano-hydrides. Simulations reveal that nano-hydrides can be stabilized at dislocation cores with all character angles, including screw segments, due to the hydrostatic stresses around the cores of the Shockley partials. Nano-hydride nucleation takes place in these regions, and growth is dictated by the character angle θ of the perfect dislocation. The equilibrium stacking fault width d_eq varies dynamically to increase the local hydrostatic stress field and facilitate the formation of the nano-hydride, forming a constriction-like feature and leading to three distinct behaviors: d_eq decreases for θ > 30°, d_eq remains unchanged for θ = 30°, and d_eq increases for θ < 30°. Remote hydrostatic and Escaig stresses are also shown to influence the nucleation stage, implying stress concentrations such as those ahead of crack tips may facilitate nano-hydride precipitation. Moreover, we identify a new hydrogen-induced 60° dislocation reaction that emits a Shockley partial on a conjugate plane, with potential implications for twin nucleation. Testable predictions from this study are then used to reinterpret previous results from the literature. In conclusion, these findings provide a comprehensive framework to assess nano-hydride formation and evolution at dislocations in nickel and other face-centered cubic metals, with important implications to hydrogen embrittlement.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: NA0003525

OSTI ID:: 2997336

Report Number(s):: SAND--2025-12482J; 1778294

Journal Information:: Journal of the Mechanics and Physics of Solids, Journal Name: Journal of the Mechanics and Physics of Solids Vol. 205; ISSN 0022-5096

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

References (56)

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
Hydrogen-related phase transformations in austenitic stainless steels Narita, N.; Altstetter, C. J.; Birnbaum, H. K. Metallurgical Transactions A, Vol. 13, Issue 8 https://doi.org/10.1007/BF02642872	journal	August 1982
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
Interrogating the Effects of Hydrogen on the Behavior of Planar Deformation Bands in Austenitic Stainless Steel Sabisch, J. E. C.; Sugar, J. D.; Ronevich, J. Metallurgical and Materials Transactions A, Vol. 52, Issue 4 https://doi.org/10.1007/s11661-021-06170-3	journal	February 2021
Contribution to the thermodynamics of interstitial solid solutions Wagner, C. Acta Metallurgica, Vol. 19, Issue 8 https://doi.org/10.1016/0001-6160(71)90140-4	journal	August 1971
Effect of nickel on hydride formation and hydrogen embrittlement in NiCrFe alloys Hinotani, Shigeharu; Ohmori, Yasuya; Terasaki, Fukunaga Materials Science and Engineering, Vol. 74, Issue 2 https://doi.org/10.1016/0025-5416(85)90425-2	journal	October 1985
A formation mechanism of mechanical twins in F.C.C. Metals Fujita, H.; Mori, T. Scripta Metallurgica, Vol. 9, Issue 6 https://doi.org/10.1016/0036-9748(75)90476-7	journal	June 1975
Hydrogen in disordered and ordered palladium alloys☆ Flanagan, T.; Sakamoto, Y. International Journal of Hydrogen Energy, Vol. 19, Issue 2 https://doi.org/10.1016/0360-3199(94)90120-1	journal	February 1994
Hydrogen-enhanced localized plasticity—a mechanism for hydrogen-related fracture Birnbaum, H. K.; Sofronis, P. Materials Science and Engineering: A, Vol. 176, Issue 1-2 https://doi.org/10.1016/0921-5093(94)90975-X	journal	March 1994
Hydrogen-induced strain localization and failure of austenitic stainless steels at high hydrogen concentrations Ulmer, D. G.; Altstetter, C. J. Acta Metallurgica et Materialia, Vol. 39, Issue 6 https://doi.org/10.1016/0956-7151(91)90211-I	journal	June 1991
Physics and phenomenology of strain hardening: the FCC case Kocks, U. F.; Mecking, H. Progress in Materials Science, Vol. 48, Issue 3 https://doi.org/10.1016/S0079-6425(02)00003-8	journal	January 2003
Interaction of hydrogen and deuterium with dislocations in palladium as observed by small angle neutron scattering Maxelon, M.; Pundt, A.; Pyckhout-Hintzen, W. Acta Materialia, Vol. 49, Issue 14 https://doi.org/10.1016/S1359-6454(01)00185-9	journal	August 2001
Hydrogen effects on the interaction between dislocations Ferreira, P. J.; Robertson, I. M.; Birnbaum, H. K. Acta Materialia, Vol. 46, Issue 5 https://doi.org/10.1016/S1359-6454(97)00349-2	journal	March 1998
Molecular dynamics simulation of screw dislocations interacting with interstitial frank loops in a model FCC crystal Rodney, David Acta Materialia, Vol. 52, Issue 3 https://doi.org/10.1016/j.actamat.2003.09.044	journal	February 2004
Dislocation–twin interactions in nanocrystalline fcc metals Zhu, Y. T.; Wu, X. L.; Liao, X. Z. Acta Materialia, Vol. 59, Issue 2 https://doi.org/10.1016/j.actamat.2010.10.028	journal	January 2011
A nanoscale mechanism of hydrogen embrittlement in metals Song, Jun; Curtin, W. A. Acta Materialia, Vol. 59, Issue 4 https://doi.org/10.1016/j.actamat.2010.11.019	journal	February 2011
Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H–H interactions and the formation of local hydrides von Pezold, Johann; Lymperakis, Liverios; Neugebeauer, Jörg Acta Materialia, Vol. 59, Issue 8 https://doi.org/10.1016/j.actamat.2011.01.037	journal	May 2011
Multiscale description of dislocation induced nano-hydrides Leyson, G. P. M.; Grabowski, Blazej; Neugebauer, Jörg Acta Materialia, Vol. 89 https://doi.org/10.1016/j.actamat.2015.01.057	journal	May 2015
A decohesion pathway for hydrogen embrittlement in nickel: Mechanism and quantitative prediction Tehranchi, A.; Zhou, X.; Curtin, W. A. Acta Materialia, Vol. 185, p. 98-109 https://doi.org/10.1016/j.actamat.2019.11.062	journal	February 2020
Stress orientation dependence for the propagation of stacking faults and superlattice stacking faults in nickel-based superalloys León-Cázares, F. D.; Monni, F.; Rae, C. M. F. Acta Materialia, Vol. 199 https://doi.org/10.1016/j.actamat.2020.08.032	journal	October 2020
Hydrogen-prompted heterogeneous development of dislocation structure in Ni Sun, Qingqing; He, Jing; Nagao, Akihide Acta Materialia, Vol. 246 https://doi.org/10.1016/j.actamat.2022.118660	journal	March 2023
Critical assessment of hydrogen pipe diffusion at dislocations in metals Zhou, Xiao; Ou, Pengfei; Mousseau, Normand Acta Materialia, Vol. 268 https://doi.org/10.1016/j.actamat.2024.119758	journal	April 2024
New molecular dynamics studies of hydrogen effects on cross-slip energy barriers in austenitic stainless steels Zhou, X. W.; Leon-Cazares, F. D.; San Marchi, C. Computational Materials Science, Vol. 257 https://doi.org/10.1016/j.commatsci.2025.113990	journal	July 2025
Metastable precursor structures in hydrogen-infused super duplex stainless steel microstructure – An operando diffraction experiment Örnek, Cem; Larsson, Alfred; Harlow, Gary S. Corrosion Science, Vol. 176 https://doi.org/10.1016/j.corsci.2020.109021	journal	November 2020
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Modeling of solute hydrogen effect on various planar fault energies Zhu, Yaxin; Zheng, Zhouqi; Huang, Minsheng International Journal of Hydrogen Energy, Vol. 45, Issue 15 https://doi.org/10.1016/j.ijhydene.2020.01.107	journal	March 2020
Effect of microstructural and environmental variables on ductility of austenitic stainless steels San Marchi, C.; Ronevich, J. A.; Sabisch, J. E. C. International Journal of Hydrogen Energy, Vol. 46, Issue 23 https://doi.org/10.1016/j.ijhydene.2020.09.069	journal	March 2021
Hydrogen effects on the deformation and slip localization in a single crystal austenitic stainless steel León-Cázares, Fernando D.; Zhou, Xiaowang; Kagay, Brian International Journal of Plasticity, Vol. 180 https://doi.org/10.1016/j.ijplas.2024.104074	journal	September 2024
The phase diagram of the NiH system revisited Fukai, Y.; Yamatomo, S.; Harada, S. Journal of Alloys and Compounds, Vol. 372, Issue 1-2 https://doi.org/10.1016/j.jallcom.2003.09.134	journal	June 2004
A non-singular continuum theory of dislocations Cai, W.; Arsenlis, A.; Weinberger, C. Journal of the Mechanics and Physics of Solids, Vol. 54, Issue 3 https://doi.org/10.1016/j.jmps.2005.09.005	journal	March 2006
Stress dependence of cross slip energy barrier for face-centered cubic nickel Kang, Keonwook; Yin, Jie; Cai, Wei Journal of the Mechanics and Physics of Solids, Vol. 62 https://doi.org/10.1016/j.jmps.2013.09.023	journal	January 2014
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
Atomistic study of hydrogen embrittlement of grain boundaries in nickel: I. Fracture Tehranchi, A.; Curtin, W. A. Journal of the Mechanics and Physics of Solids, Vol. 101 https://doi.org/10.1016/j.jmps.2017.01.020	journal	January 2017
Studying hydrogen effect on the core structure and mobility of dislocation in nickel by atomistically-informed generalized Peierls–Nabarro model Zheng, Zhouqi; Liang, Shuang; Zhu, Yaxin Mechanics of Materials, Vol. 140 https://doi.org/10.1016/j.mechmat.2019.103221	journal	January 2020
Hydrogen diffusion behavior within microstructures near crack tip: A crystal plasticity study Li, Kaidi; Tang, Bin; Zhang, Mengqi Mechanics of Materials, Vol. 195 https://doi.org/10.1016/j.mechmat.2024.105032	journal	August 2024
The effect of internal hydrogen on surface slip localisation on polycrystalline AISI 316L stainless steel Aubert, Isabelle; Olive, Jean-Marc; Saintier, Nicolas Materials Science and Engineering: A, Vol. 527, Issue 21-22 https://doi.org/10.1016/j.msea.2010.05.062	journal	August 2010
Hydrogen-induced compatibility constraints across grain boundaries drive intergranular failure of Ni Bertsch, K. M.; Wang, S.; Nagao, A. Materials Science and Engineering: A, Vol. 760 https://doi.org/10.1016/j.msea.2019.05.036	journal	July 2019
Revisiting mechanisms for hydrogen-assisted fracturing of Ni-Fe-Cr alloys Kawano-Miyata, Kaori Materials Science and Engineering: A, Vol. 858 https://doi.org/10.1016/j.msea.2022.144074	journal	November 2022
Atomistic simulations of hydrogen effect on dissociation of screw dislocations in nickel Wen, M.; Fukuyama, S.; Yokogawa, K. Scripta Materialia, Vol. 52, Issue 10 https://doi.org/10.1016/j.scriptamat.2005.01.044	journal	May 2005
Character angle effects on dissociated dislocation core energy in aluminum Zhou, X. W.; Foster, M. E. Physical Chemistry Chemical Physics, Vol. 23, Issue 5 https://doi.org/10.1039/D0CP05333C	journal	January 2021
Sur le glissement dévié des dislocations dans la structure cubique à faces centrées Escaig, B. Journal de Physique, Vol. 29, Issue 2-3 https://doi.org/10.1051/jphys:01968002902-3022500	journal	January 1968
Statistical ensembles and molecular dynamics studies of anisotropic solids Ray, John R.; Rahman, A. The Journal of Chemical Physics, Vol. 80, Issue 9 https://doi.org/10.1063/1.447221	journal	May 1984
Electronic structure and crystal phase stability of palladium hydrides Houari, Abdesalem; Matar, Samir F.; Eyert, Volker Journal of Applied Physics, Vol. 116, Issue 17 https://doi.org/10.1063/1.4901004	journal	November 2014
Vacancy and substitutional solute distribution around an edge dislocation in equilibrium and in steady-state glide motion Fuentes-samaniego, R.; Nix, W. D.; Pound, G. M. Philosophical Magazine A, Vol. 42, Issue 5 https://doi.org/10.1080/01418618008241838	journal	November 1980
Solute drag on perfect and extended dislocations Sills, R. B.; Cai, W. Philosophical Magazine, Vol. 96, Issue 10 https://doi.org/10.1080/14786435.2016.1142677	journal	February 2016
Free energy change of a dislocation due to a Cottrell atmosphere Sills, R. B.; Cai, W. Philosophical Magazine, Vol. 98, Issue 16 https://doi.org/10.1080/14786435.2018.1441560	journal	March 2018
Dislocation Theory of Yielding and Strain Ageing of Iron Cottrell, A. H.; Bilby, B. A. Proceedings of the Physical Society. Section A, Vol. 62, Issue 1 https://doi.org/10.1088/0370-1298/62/1/308	journal	January 1949
Constrictions and Jogs in Extended Dislocations Stroh, A. N. Proceedings of the Physical Society. Section B, Vol. 67, Issue 5 https://doi.org/10.1088/0370-1301/67/5/307	journal	May 1954
Dependence of equilibrium stacking fault width in fcc metals on the γ -surface Hunter, A.; Zhang, R. F.; Beyerlein, I. J. Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 2 https://doi.org/10.1088/0965-0393/21/2/025015	journal	February 2013
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
A theoretical formula for the solubility of hydrogen in palladium Lacher, John R. Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 161, Issue 907, p. 525-545 https://doi.org/10.1098/rspa.1937.0160	journal	August 1937
Nanoscale hydride formation at dislocations in palladium:Ab initiotheory and inelastic neutron scattering measurements Trinkle, Dallas R.; Ju, Hyunsu; Heuser, Brent J. Physical Review B, Vol. 83, Issue 17 https://doi.org/10.1103/PhysRevB.83.174116	journal	May 2011
Atomistic simulations of the interactions of hydrogen with dislocations in fcc metals Tang, Yizhe; El-Awady, Jaafar A. Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174102	journal	November 2012
Hydrogen-Induced Attractive Force Between Two Partials of Edge Dislocation in Nickel Jinjin, Guo; Yin, Zhang; Dengke, Chen Journal of Applied Mechanics, Vol. 90, Issue 7 https://doi.org/10.1115/1.4057049	journal	March 2023
Theoretical framework for predicting solute concentrations and solute-induced stresses in finite volumes with arbitrary elastic fields Gu, Yejun; El-Awady, Jaafar A. Materials Theory, Vol. 4, Issue 1 https://doi.org/10.1186/s41313-020-00020-2	journal	April 2020
A Stress Orientation Analysis Framework for Dislocation Glide in Face-Centred Cubic Metals León-Cázares, Fernando Daniel; Rae, Catherine Mary Fiona Crystals, Vol. 10, Issue 6 https://doi.org/10.3390/cryst10060445	journal	May 2020

Similar Records

Dislocation line tension model to improve understanding of the effects of hydrogen on the deformation of structural materials

Technical Report · Fri Sep 01 00:00:00 EDT 2023 · OSTI ID:2430162

Precipitation of. gamma. -zirconium hydride in zirconium

Journal Article · Tue Aug 01 00:00:00 EDT 1978 · Acta Metall.; (United States) · OSTI ID:6487245

Length-scale effects in the nucleation of extended dislocations in nanocrystaline Al by molecular-dynamics simulation.

Journal Article · Thu Aug 16 00:00:00 EDT 2001 · Acta Materialia · OSTI ID:943277

Related Subjects

Dislocations
Face-centered cubic crystals
Hydrides
Hydrogen embrittlement
Molecular dynamics

Dislocation nano-hydrides in nickel: Nucleation, evolution and effects on dislocation behaviors

Citation Formats

References (56)

Similar Records

Related Subjects