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Original Articles

Ab initio atomic-scale determination of point-defect structure in hcp zirconium

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Pages 569-575 | Published online: 08 Aug 2006

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Read on this site (6)

Roberto C. Pasianot. (2016) On the determination of defect dipoles from atomistic simulations using periodic boundary conditions. Philosophical Magazine Letters 96:12, pages 447-453.
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G.D. Samolyuk, S.I. Golubov, Y.N. Osetsky & R.E. Stoller. (2013) Self-interstitial configurations in hcp Zr: a first principles analysis. Philosophical Magazine Letters 93:2, pages 93-100.
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Mikhail I. Mendelev & Boris S. Bokstein. (2010) Molecular dynamics study of self-diffusion in Zr. Philosophical Magazine 90:5, pages 637-654.
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Abdulrafiu Tunde Raji, Sandro Scandolo, Riccardo Mazzarello, Schadrack Nsengiyumva, Margit Härting & David Thomas Britton. (2009) Ab initio pseudopotential study of vacancies and self-interstitials in hcp titanium. Philosophical Magazine 89:20, pages 1629-1645.
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A. Serra, D. J. Bacon & Yu. N. Osetsky. (2007) Strengthening and microstructure modification associated with moving twin boundaries in hcp metals. Philosophical Magazine Letters 87:7, pages 451-459.
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M. I. Mendelev & G. J. Ackland. (2007) Development of an interatomic potential for the simulation of phase transformations in zirconium. Philosophical Magazine Letters 87:5, pages 349-359.
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Clément Sakaël, Christophe Domain, Antoine Ambard, Christopher P. Race, Ludovic Thuinet & Alexandre Legris. 2023. Zirconium in the Nuclear Industry: 20th International Symposium. Zirconium in the Nuclear Industry: 20th International Symposium 495 519 .
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V A Borodin & P V Vladimirov. (2019) Vacancies and interstitials in yttrium. Journal of Physics: Condensed Matter 31:18, pages 185401.
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H.S. Sen & T. Polcar. (2019) Vacancy-interface-helium interaction in Zr-Nb multi-layer system: A first-principles study. Journal of Nuclear Materials 518, pages 11-20.
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M Tikhonchev & V Svetukhin. (2019) Atomistic simulation of diffusion of the self-interstitial atom in HCP Zr. Modelling and Simulation in Materials Science and Engineering 27:3, pages 035005.
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Abhinav C. P. Jain, Patrick A. Burr & Dallas R. Trinkle. (2019) First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion. Physical Review Materials 3:3.
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Christopher I. Maxwell, Edmanuel Torres & Jeremy Pencer. (2018) Molecular dynamics study of hydrogen-vacancy interactions in α-zirconium. Journal of Nuclear Materials 511, pages 341-352.
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Qurat-ul-ain Sahi & Yong-Soo Kim. (2018) Molecular dynamics simulations of the coupled effects of strain and temperature on displacement cascades in α-zirconium. Nuclear Engineering and Technology 50:6, pages 907-914.
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Hai-Jin Lu, Henry Wu, Nan Zou, Xiao-Gang Lu, Yan-Lin He & Dane Morgan. (2018) First-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys. Acta Materialia 154, pages 161-171.
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Yifang Ouyang, Jizheng Wu, Minghui Zheng, Hongmei Chen, Xiaoma Tao, Yong Du & Qing Peng. (2018) An interatomic potential for simulation of defects and phase change of zirconium. Computational Materials Science 147, pages 7-17.
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S. V. Dmitriev, E. A. Korznikova & A. P. Chetverikov. (2018) Supersonic N-Crowdions in a Two-Dimensional Morse Crystal. Journal of Experimental and Theoretical Physics 126:3, pages 347-352.
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Arthur T. Motta. 2018. Zirconium in the Nuclear Industry: 18th International Symposium. Zirconium in the Nuclear Industry: 18th International Symposium 19 51 .
Sergey V. Dmitriev, Nikolay N. Medvedev, Alexander P. Chetverikov, Kun Zhou & Manuel G. Velarde. (2017) Highly Enhanced Transport by Supersonic N -Crowdions . physica status solidi (RRL) - Rapid Research Letters 11:12, pages 1700298.
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M Tikhonchev, V Svetukhin & P Kapustin. (2017) Primary radiation damage of Zr-0.5%Nb binary alloy: atomistic simulation by molecular dynamics method. Modelling and Simulation in Materials Science and Engineering 25:6, pages 065017.
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Adam J. Ready, Peter D. Haynes, Blazej Grabowski, David Rugg & Adrian P. Sutton. (2017) The role of molybdenum in suppressing cold dwell fatigue in titanium alloys. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 473:2203, pages 20170189.
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A. Harte, D. Jädernäs, M. Topping, P. Frankel, C.P. Race, J. Romero, L. Hallstadius, E.C. Darby & M. Preuss. (2017) The effect of matrix chemistry on dislocation evolution in an irradiated Zr alloy. Acta Materialia 130, pages 69-82.
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Xueyan Zhu, Xingyu Gao, Haifeng Song, Guomin Han & De-Ye Lin. (2017) Effects of vacancies on the mechanical properties of zirconium: An ab initio investigation. Materials & Design 119, pages 30-37.
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O. V. Lopatina, Yu. M. Koroteev & I. P. Chernov. (2017) Atomic structure of the Zr–He, Zr–vac, and Zr–vac–He systems: First-principles calculation. Physics of the Solid State 59:1, pages 9-15.
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Roberto C. Pasianot. (2016) Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations. Journal of Nuclear Materials 481, pages 147-152.
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Shanqisong Huang, Xiu-Lin Zeng, Feng-Qi Zhao & Xue-Hai Ju. (2016) Density functional study of H 2 molecule and H atom adsorption on α -U(001) surface . Surface and Interface Analysis 48:6, pages 328-333.
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Y. Xu, J. Roques, C. Domain & E. Simoni. (2016) Carbon diffusion in bulk hcp zirconium: A multi-scale approach. Journal of Nuclear Materials 473, pages 61-67.
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Pär A.T. Olsson, Kwadwo Kese & Anna-Maria Alvarez Holston. (2015) On the role of hydrogen filled vacancies on the embrittlement of zirconium: An ab initio investigation. Journal of Nuclear Materials 467, pages 311-319.
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M. Christensen, W. Wolf, C. Freeman, E. Wimmer, R.B. Adamson, L. Hallstadius, P.E. Cantonwine & E.V. Mader. (2015) Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations. Journal of Nuclear Materials 460, pages 82-96.
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G.D. Samolyuk, A.V. Barashev, S.I. Golubov, Y.N. Osetsky & R.E. Stoller. (2014) Analysis of the anisotropy of point defect diffusion in hcp Zr. Acta Materialia 78, pages 173-180.
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Nathalie Tarrat, Magali Benoit, Daniel Caillard, Lisa Ventelon, Nicolas Combe & Joseph Morillo. (2014) Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures. Modelling and Simulation in Materials Science and Engineering 22:5, pages 055016.
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