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Philosophical Magazine Volume 94, 2014 - Issue 20
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Part A - Materials Science

Atomistic modelling of hydrogen segregation to the Σ9{2 2 1}[1 1 0] symmetric tilt grain boundary in Al

X.J. ShenInstitut Lumière Matière, UMR5306 Université Lyon 1 – CNRS, Université de Lyon, 69622Villeurbanne cedex, France.;State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian116023, People’s Republic of China.
,
D. TanguyInstitut Lumière Matière, UMR5306 Université Lyon 1 – CNRS, Université de Lyon, 69622Villeurbanne cedex, France.Correspondence[email protected]
&
D. ConnétableCIRIMAT UMR 5085, CNRS-INPT-UPS, École Nationale d’Ingénieurs en Arts Chimiques et Technologiques (ENSIACET) 4, allée Émile Monso, BP 44362, F-31030Toulouse Cedex 4, France.
Pages 2247-2261 | Received 22 Dec 2013, Accepted 26 Mar 2014, Published online: 09 May 2014

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Y. Wang, D. Connétable & D. Tanguy. (2019) Effect of sub-surface hydrogen on intrinsic crack tip plasticity in aluminium. Philosophical Magazine 99:19, pages 2355-2375.
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Y. Wang, D. Connétable & D. Tanguy. (2019) Site stability and pipe diffusion of hydrogen under localised shear in aluminium. Philosophical Magazine 99:10, pages 1184-1205.
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J. Svoboda, G.A. Zickler, E. Kozeschnik & F.D. Fischer. (2015) Kinetics of interstitial segregation in Cottrell atmospheres and grain boundaries. Philosophical Magazine Letters 95:9, pages 458-465.
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Articles from other publishers (23)

Ning Ma, Dongdong Zhao, Chunsheng Shi, Chunnian He, Enzuo Liu, Junwei Sha, Yanjun Li & Naiqin Zhao. (2022) Unraveling the enhanced stability and strength of Al Σ9 (221)[$$ 1\bar{1}0 $$] symmetric tilt grain boundary with Mg segregation. Journal of Materials Science 57:47, pages 21591-21606.
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Ahmad Mirzaei, Christopher D. Barrett, Xiang Ma, Peter D. Hodgson & Hossein Beladi. (2022) On the propensity of lath martensite intervariant boundaries to hydrogen absorption using molecular statics simulation. Materialia 25, pages 101539.
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Xuehao Yu, Haonan Xie, Dongdong Zhao, Chunsheng Shi, Chunnian He, Enzuo Liu, Junwei Sha & Naiqin Zhao. (2022) On the affected strength of Al grain boundaries by Zn segregation: A first-principles interpretation. Computational Materials Science 212, pages 111604.
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Zhaoxiang Ma, Xilin Xiong & Yanjing Su. (2021) Study on hydrogen segregation at individual grain boundaries in pure nickel by scanning Kelvin probe force microscopy. Materials Letters 303, pages 130528.
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Damien Connétable & Philippe Maugis. (2021) Hydrogen diffusivity and solubility in stressed fcc crystals. Journal of Alloys and Compounds 879, pages 160425.
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X J Shen, D Connétable, E Andrieu & D Tanguy. (2021) Segregation of hydrogen and vacancies at the Σ5(210)[001] symmetric tilt grain boundary in Ni and influence on cohesion. Modelling and Simulation in Materials Science and Engineering 29:5, pages 055004.
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Rolf Sandström & Cláudio M. Lousada. (2021) The role of binding energies for phosphorus and sulphur at grain boundaries in copper. Journal of Nuclear Materials 544, pages 152682.
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Yang He, Yunjuan Su, Haobo Yu & Changfeng Chen. (2021) First-principles study of hydrogen trapping and diffusion at grain boundaries in γ-Fe. International Journal of Hydrogen Energy 46:10, pages 7589-7600.
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Anil Boda, Sakshi Bajania, Sk. Musharaf Ali, K.T. Shenoy & Sadhana Mohan. (2021) Chemisorption, diffusion and permeation of hydrogen isotopes in bcc bulk cr and cr(100) surface: First-principles dft simulations. Journal of Nuclear Materials 543, pages 152538.
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F.J.H. Ehlers, M. Seydou, D. Tingaud, F. Maurel, Y. Charles & S. Queyreau. (2020) H induced decohesion of an Al grain boundary investigated with first principles: General conditions for instant breakage and local delayed fracture. Computational Materials Science 173, pages 109403.
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Damien Connétable. (2019) Theoretical study of the insertion and diffusivity of hydrogen in the Ti3Al-D019 system: Comparison with Ti-hcp and TiAl-L10 systems. International Journal of Hydrogen Energy 44:60, pages 32307-32322.
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Damien Connétable. (2019) Theoretical study on hydrogen solubility and diffusivity in the γ-TiAl L10 structure. International Journal of Hydrogen Energy 44:23, pages 12215-12227.
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Xavier Feaugas & David Delafosse. 2019. Mechanics - Microstructure - Corrosion Coupling. Mechanics - Microstructure - Corrosion Coupling 199 222 .
Pavel Lejček, Monika Všianská & Mojmír Šob. (2018) Recent trends and open questions in grain boundary segregation. Journal of Materials Research 33:18, pages 2647-2660.
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Pavel Lejček, Mojmír Šob & Václav Paidar. (2017) Interfacial segregation and grain boundary embrittlement: An overview and critical assessment of experimental data and calculated results. Progress in Materials Science 87, pages 83-139.
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C. Y. Wang, H. Han, D. Wickramaratne, W. Zhang, H. Wang, X. X. Ye, Y. L. Guo, K. Shao & P. Huai. (2017) Diffusion of tellurium at nickel grain boundaries: a first-principles study. RSC Advances 7:14, pages 8421-8428.
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Xiangjian Shen, Yuanjie Li, Xianglin Liu, Dandan Zhang, Jian Gao & Tianshui Liang. (2017) Hydrogen diffusion into the subsurfaces of model metal catalysts from first principles. Physical Chemistry Chemical Physics 19:5, pages 3557-3564.
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J.M. Ducéré, M. Djafari Rouhani, C. Rossi & A. Estève. (2017) Role of impurities, defects and their complexes on the trapping of hydrogen in bulk aluminum and on the Al(1 1 1) surface. Computational Materials Science 126, pages 272-279.
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Xiangjian Shen, Jun Chen, Y.M. Sun & Tianshui Liang. (2016) Hydrogen diffusion on Fe surface and into subsurface from first principles. Surface Science 654, pages 48-55.
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Davide Di Stefano, Roman Nazarov, Tilmann Hickel, Jörg Neugebauer, Matous Mrovec & Christian Elsässer. (2016) First-principles investigation of hydrogen interaction with TiC precipitates in -Fe . Physical Review B 93:18.
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Dmitrii N Ilin, Anton A Kutsenko, Dome Tanguy & Jean-Marc Olive. (2016) Effect of grain boundary trapping kinetics on diffusion in polycrystalline materials: hydrogen transport in Ni. Modelling and Simulation in Materials Science and Engineering 24:3, pages 035008.
Crossref
Davide Di Stefano, Matous Mrovec & Christian Elsässer. (2015) First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel. Acta Materialia 98, pages 306-312.
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Jae Wook Shin, Gery R. Stafford & Kurt R. Hebert. (2015) Stress in aluminum induced by hydrogen absorption during cathodic polarization. Corrosion Science 98, pages 366-371.
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