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Philosophical Magazine Volume 88, 2008 - Issue 1
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Original Articles

Calculations of dislocation mobility using Nudged Elastic Band method and first principles DFT calculations

L Pizzagalli Laboratoire de Métallurgie Physique, CNRS UMR 6630, Université de Poitiers, B.P. 30179, 86962 Futuroscope Chasseneuil, Cedex, FranceCorrespondence[email protected]
,
P Beauchamp Laboratoire de Métallurgie Physique, CNRS UMR 6630, Université de Poitiers, B.P. 30179, 86962 Futuroscope Chasseneuil, Cedex, France
&
H. Jónsson Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik, Iceland
Pages 91-100 | Received 25 May 2007, Accepted 23 Oct 2007, Published online: 07 Dec 2007

Citations (22)

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Read on this site (3)

Lili Huang, Rui Wang & Shaofeng Wang. (2019) A new reconstruction core of the 30° partial dislocation in silicon. Philosophical Magazine 99:3, pages 347-375.
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Gunther Schoeck. (2013) Peierls stress and Peierls energy of a 70.5° ⟨1 1 1⟩ dislocation in Mo. Philosophical Magazine 93:18, pages 2363-2376.
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P.A. Gordon, T. Neeraj & M.I. Mendelev. (2011) Screw dislocation mobility in BCC Metals: a refined potential description for α-Fe. Philosophical Magazine 91:30, pages 3931-3945.
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Articles from other publishers (19)

Roman Gröger, Jiří Šremr & Jana Vydrová. (2021) Uniqueness and stability of activated dislocation shapes in crystals. Modelling and Simulation in Materials Science and Engineering 29:2, pages 025006.
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L. Pizzagalli, J. Godet, S. Brochard, H. J. Gotsis & T. Albaret. (2020) Stacking fault formation created by plastic deformation at low temperature and small scales in silicon. Physical Review Materials 4:9.
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Imad Belabbas, Laurent Pizzagalli, Joseph Kioseoglou & Jun Chen. (2019) Core properties and the role of screw dislocations in the bulk n-type conductivity in InN. Physical Chemistry Chemical Physics 21:28, pages 15767-15778.
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Juan Floriano, Ulises Martinez-Contreras & Marco Gallo. (2018) Computational simulation to determine the optimal energy requirement in a process using the improved and simplified string method. Computational simulation to determine the optimal energy requirement in a process using the improved and simplified string method.
D. Rodney, L. Ventelon, E. Clouet, L. Pizzagalli & F. Willaime. (2017) Ab initio modeling of dislocation core properties in metals and semiconductors. Acta Materialia 124, pages 633-659.
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P. Maj, J. Zdunek, J. Mizera, K. J. Kurzydlowski, B. Sakowicz & M. Kaminski. (2017) Microstructure and strain-stress analysis of the dynamic strain aging in inconel 625 at high temperature. Metals and Materials International 23:1, pages 54-67.
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L. Pizzagalli. (2015) Atomistic modeling of the dissociation of a screw dislocation in silicon. Journal of Materials Science 51:6, pages 2869-2876.
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Sergio Pizzini. 2015. Physical Chemistry of Semiconductor Materials and Processes. Physical Chemistry of Semiconductor Materials and Processes 195 264 .
R. Gröger & V. Vitek. (2015) Determination of positions and curved transition pathways of screw dislocations in BCC crystals from atomic displacements. Materials Science and Engineering: A 643, pages 203-210.
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T. Tsuru & D. C. Chrzan. (2015) Effect of solute atoms on dislocation motion in Mg: An electronic structure perspective. Scientific Reports 5:1.
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L. Pizzagalli. (2014) Stability and mobility of screw dislocations in 4H, 2H and 3C silicon carbide. Acta Materialia 78, pages 236-244.
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S.K. Yadav, R. Ramprasad, A. Misra & X.-Y. Liu. (2014) Core structure and Peierls stress of edge and screw dislocations in TiN: A density functional theory study. Acta Materialia 74, pages 268-277.
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Piotr Kwaśniak, Piotr Śpiewak, Halina Garbacz & Krzysztof J. Kurzydłowski. (2014) Plasticity of hexagonal systems: Split slip modes and inverse Peierls relation in -Ti . Physical Review B 89:14.
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Lisa Ventelon, F. Willaime, E. Clouet & D. Rodney. (2013) Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W. Acta Materialia 61:11, pages 3973-3985.
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Gunther Schoeck. (2012) The core structure and Peierls potential of dislocations in Al. Materials Science and Engineering: A 558, pages 162-169.
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Gunther Schoeck. (2011) The Peierls stress in a simple cubic lattice. physica status solidi (b) 248:10, pages 2284-2289.
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J. Rabier, L. Pizzagalli & J.L. Demenet. 2010. 47 108 .
Andreas Pedersen, Laurent Pizzagalli & Hannes Jónsson. (2009) Finding mechanism of transitions in complex systems: formation and migration of dislocation kinks in a silicon crystal. Journal of Physics: Condensed Matter 21:8, pages 084210.
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L. Pizzagalli, J.-L. Demenet & J. Rabier. (2009) Theoretical study of pressure effect on the dislocation core properties in semiconductors. Physical Review B 79:4.
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