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Philosophical Magazine Volume 89, 2009 - Issue 34-36: 25 years of Finnis-Sinclair potentials and related issues
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Original Articles

The non-degenerate core structure of a ½⟨111⟩ screw dislocation in bcc transition metals modelled using Finnis–Sinclair potentials: The necessary and sufficient conditions

S. Chiesa NUM/ASQ – Materials Science & Simulation, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland
,
M.R. Gilbert EURATOM/UKAEA Fusion Association, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB, United Kingdom; Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, United Kingdom
,
S.L. Dudarev EURATOM/UKAEA Fusion Association, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB, United KingdomCorrespondence[email protected]
,
P.M. Derlet NUM – Condensed Matter Theory Group, Paul Scherrer Institut, CH-5232 Villigen PSI, SwitzerlandCorrespondence[email protected]
&
H. Van Swygenhoven NUM/ASQ – Materials Science & Simulation, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland
Pages 3235-3243 | Received 27 May 2009, Accepted 10 Aug 2009, Published online: 01 Dec 2009

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Read on this site (5)

D. Terentyev, A. Bakaev, D. Van Neck & E. E. Zhurkin. (2016) Glide of dislocations in <1 1 1>{3 2 1} slip system: an atomistic study. Philosophical Magazine 96:1, pages 71-83.
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Erin Hayward, Chaitanya Deo, Blas P. Uberuaga & Carlos N. Tomé. (2012) The interaction of a screw dislocation with point defects in bcc iron. Philosophical Magazine 92:22, pages 2759-2778.
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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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Alfred Seeger. (2010) Dislocation relaxation and alloy softening of bcc alloys. Philosophical Magazine Letters 90:10, pages 699-706.
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Mark R. Gilbert & Sergei L. Dudarev. (2010) Ab initio multi-string Frenkel–Kontorova model for a b = a/2[111] screw dislocation in bcc iron. Philosophical Magazine 90:7-8, pages 1035-1061.
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Articles from other publishers (22)

Bajrang Sharma, Ying Shi Teh, Babak Sadigh, Sebastien Hamel, Vasily Bulatov & Amit Samanta. (2023) Development of an interatomic potential for the W–Ta system. Computational Materials Science 230, pages 112486.
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Fenglin Deng, Hongyu Wu, Ri He, Peijun Yang & Zhicheng Zhong. (2023) Large-scale atomistic simulation of dislocation core structure in face-centered cubic metal with Deep Potential method. Computational Materials Science 218, pages 111941.
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Sri Sadgun R. Pulagam & Amlan Dutta. (2022) Peierls–Nabarro modeling of twinning dislocations in fcc metals. Computational Materials Science 206, pages 111269.
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Yangchun Chen, Xichuan Liao, Ning Gao, Wangyu Hu, Fei Gao & Huiqiu Deng. (2020) Interatomic potentials of W–V and W–Mo binary systems for point defects studies. Journal of Nuclear Materials 531, pages 152020.
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Max Boleininger & Sergei L. Dudarev. (2019) Continuum model for the core of a straight mixed dislocation. Physical Review Materials 3:9.
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Luis Casillas-Trujillo, Andrew S. Ervin, Liubin Xu, Alexander Barashev & Haixuan Xu. (2018) Dynamics of interaction between dislocations and point defects in bcc iron. Physical Review Materials 2:10.
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Chan Gao, Dongfeng Tian, Maosheng Li & Dazhi Qian. (2017) Comparative study of displacement cascades simulated with ‘magnetic’ potentials and Mendelev-type potential in α-Fe. Journal of Nuclear Materials 487, pages 167-173.
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Hong Li, Claudia Draxl, Stefan Wurster, Reinhard Pippan & Lorenz Romaner. (2017) Impact of -band filling on the dislocation properties of bcc transition metals: The case of tantalum-tungsten alloys investigated by density-functional theory . Physical Review B 95:9.
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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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Leili Gharaee, Jaime Marian & Paul Erhart. (2016) The role of interstitial binding in radiation induced segregation in W-Re alloys. Journal of Applied Physics 120:2.
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G Bonny, D Terentyev, A Bakaev, P Grigorev & D Van Neck. (2014) Many-body central force potentials for tungsten. Modelling and Simulation in Materials Science and Engineering 22:5, pages 053001.
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J Wang, Y L Zhou, M Li & Q Hou. (2014) A modified W–W interatomic potential based on ab initio calculations . Modelling and Simulation in Materials Science and Engineering 22:1, pages 015004.
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A. Bakaev, D. Terentyev, G. Bonny, T.P.C. Klaver, P. Olsson & D. Van Neck. (2014) Interaction of minor alloying elements of high-Cr ferritic steels with lattice defects: An ab initio study. Journal of Nuclear Materials 444:1-3, pages 237-246.
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M-C Marinica, Lisa Ventelon, M R Gilbert, L Proville, S L Dudarev, J Marian, G Bencteux & F Willaime. (2013) Interatomic potentials for modelling radiation defects and dislocations in tungsten. Journal of Physics: Condensed Matter 25:39, pages 395502.
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S.L. Dudarev. (2013) Density Functional Theory Models for Radiation Damage. Annual Review of Materials Research 43:1, pages 35-61.
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P. Staikov & N. Djourelov. (2013) Simulations of 〈100〉 edge and 1/2〈111〉 screw dislocations in α-iron and tungsten and positron lifetime calculations. Physica B: Condensed Matter 413, pages 59-63.
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Tongsik Lee, Michael I Baskes, Steven M Valone & J D Doll. (2012) Atomistic modeling of thermodynamic equilibrium and polymorphism of iron. Journal of Physics: Condensed Matter 24:22, pages 225404.
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Hong Li, Stefan Wurster, Christian Motz, Lorenz Romaner, Claudia Ambrosch-Draxl & Reinhard Pippan. (2012) Dislocation-core symmetry and slip planes in tungsten alloys: Ab initio calculations and microcantilever bending experiments. Acta Materialia 60:2, pages 748-758.
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Jean-Louis Boutard, Sergei Dudarev & Michael Rieth. (2011) Modelling structural and plasma facing materials for fusion power plants: Recent advances and outstanding issues in the EURATOM fusion materials programme. Journal of Nuclear Materials 417:1-3, pages 1042-1049.
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S Chiesa, P M Derlet, S L Dudarev & H Van Swygenhoven. (2011) Optimization of the magnetic potential for α-Fe. Journal of Physics: Condensed Matter 23:20, pages 206001.
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P A Gordon, T Neeraj, Y Li & J Li. (2010) Screw dislocation mobility in BCC metals: the role of the compact core on double-kink nucleation. Modelling and Simulation in Materials Science and Engineering 18:8, pages 085008.
Crossref
D. Terentyev, G. Bonny, C. Domain & R. C. Pasianot. (2010) Interaction of a screw dislocation with Cr precipitates in bcc Fe studied by molecular dynamics . Physical Review B 81:21.
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