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Original Articles

A mean field theory for diffusion in a dilute multi-component alloy: a new model for the effect of solutes on self-diffusion

Pages 3767-3794 | Received 08 Mar 2005, Accepted 14 Jun 2005, Published online: 21 Feb 2007

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V.G. Vaks, A.Yu. Stroev, I.R. Pankratov, K.Yu. Khromov, A.D. Zabolotskiy & I.A. Zhuravlev. (2015) Statistical calculations of tracer and intrinsic diffusion coefficients in concentrated alloys and estimates of microscopic parameters of diffusion from experimental data. Philosophical Magazine 95:14, pages 1536-1572.
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V. Barbe & M. Nastar. (2007) Phenomenological coefficients in a dilute BCC alloy for the dumbbell mechanism. Philosophical Magazine 87:11, pages 1649-1669.
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V. Barbe & M. Nastar. (2006) Phenomenological coefficients in a concentrated alloy for the dumbbell mechanism. Philosophical Magazine 86:23, pages 3503-3535.
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Huan Liu, Diogo R. Costa, Denise A. Lopes, Antoine Claisse, Luca Messina & Pär Olsson. (2022) Compatibility of UN with refractory metals (V, Nb, Ta, Cr, Mo and W): An ab initio approach to interface reactions and diffusion behavior. Journal of Nuclear Materials 560, pages 153482.
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Liangzhao Huang, Kan Ma, Lisa T. Belkacemi, Marie Loyer-Prost, Estelle Meslin, Elin Toijer, Luca Messina, Christophe Domain, Julien Vidal & Maylise Nastar. (2022) Impact of the local microstructure fluctuations on radiation-induced segregation in dilute Fe-Ni and Ni-Ti model alloys: A combined modeling and experimental analysis. Acta Materialia 225, pages 117531.
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G.F. Bouobda Moladje, L. Thuinet, C.S. Becquart & A. Legris. (2022) Radiation induced segregation near dislocations and symmetric tilt grain boundaries in Fe-Cr alloys: A phase-field study. Acta Materialia 225, pages 117523.
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C. Daniels, P. Bellon & R.S. Averback. (2021) Radiation-resistant binary solid solutions via vacancy trapping on solute clusters. Materialia 20, pages 101261.
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Huan Liu, Luca Messina, Antoine Claisse, Simon C. Middleburgh, Thomas Schuler & Pär Olsson. (2021) Accommodation and diffusion of Nd in uranium silicide - U3Si2. Journal of Nuclear Materials 547, pages 152794.
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Liangzhao Huang, Maylise Nastar, Thomas Schuler & Luca Messina. (2021) Multiscale modeling of the effects of temperature, radiation flux, and sink strength on point-defect and solute redistribution in dilute Fe-based alloys. Physical Review Materials 5:3.
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E. Toijer, L. Messina, C. Domain, J. Vidal, C. S. Becquart & P. Olsson. (2021) Solute-point defect interactions, coupled diffusion, and radiation-induced segregation in fcc nickel. Physical Review Materials 5:1.
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M.L. Jackson, P.A. Burr & R.W. Grimes. (2021) Intrinsic defect migration in Be12Ti. Intermetallics 128, pages 106937.
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Luca Messina, Alessio Quaglino, Alexandra Goryaeva, Mihai-Cosmin Marinica, Christophe Domain, Nicolas Castin, Giovanni Bonny & Rolf Krause. (2020) A DFT-driven multifidelity framework for constructing efficient energy models for atomic-scale simulations. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 483, pages 15-21.
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Luca Messina, Thomas Schuler, Maylise Nastar, Mihai-Cosmin Marinica & Pär Olsson. (2020) Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe–X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys. Acta Materialia 191, pages 166-185.
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Thomas Schuler, Maylise Nastar & Luca Messina. (2020) Mass-transport properties of ternary Fe(C,O) alloys revealed by multicomponent cluster synergies. Physical Review Materials 4:2.
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Thomas Schuler, Luca Messina & Maylise Nastar. (2020) KineCluE: A kinetic cluster expansion code to compute transport coefficients beyond the dilute limit. Computational Materials Science 172, pages 109191.
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Patrick A. Burr, Michael J.D. Rushton, Alexander Chroneos & Robin W. Grimes. 2020. Comprehensive Nuclear Materials. Comprehensive Nuclear Materials 50 73 .
Maylise Nastar & Frédéric Soisson. 2020. Comprehensive Nuclear Materials. Comprehensive Nuclear Materials 235 264 .
Liangzhao Huang, Thomas Schuler & Maylise Nastar. (2019) Atomic-scale modeling of the thermodynamic and kinetic properties of dilute alloys driven by forced atomic relocations. Physical Review B 100:22.
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Jia-Hong Ke, George A. Young & Julie D. Tucker. (2019) Ab initio study of phosphorus effect on vacancy-mediated process in nickel alloys – An insight into Ni2Cr ordering. Acta Materialia 172, pages 30-43.
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Maximilian Grabowski, Jutta Rogal & Ralf Drautz. (2018) Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni- ( = Re, W, Ta) alloys . Physical Review Materials 2:12.
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Dallas R. Trinkle. (2018) Variational Principle for Mass Transport. Physical Review Letters 121:23.
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Thomas Schuler, Pascal Bellon, Dallas R. Trinkle & Robert S. Averback. (2018) Modeling the long-term evolution of dilute solid solutions in the presence of vacancy fluxes. Physical Review Materials 2:7.
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Thomas Schuler, Dallas R. Trinkle, Pascal Bellon & Robert Averback. (2017) Design principles for radiation-resistant solid solutions. Physical Review B 95:17.
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Zebo Li & Dallas R. Trinkle. (2017) Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation. Physical Review B 95:14.
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Thomas Schuler, Denise Adorno Lopes, Antoine Claisse & Pär Olsson. (2017) Transport properties of C and O in UN fuels. Physical Review B 95:9.
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Thomas Schuler, Maylise Nastar & Frédéric Soisson. (2017) Vacancy-induced dissolution of precipitates in out-of-equilibrium systems: A test case of ( ,N,O) alloys . Physical Review B 95:1.
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Antoine Claisse, Thomas Schuler, Denise Adorno Lopes & Pär Olsson. (2016) Transport properties in dilute solid solutions . Physical Review B 94:17.
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V. G. Vaks, K. Yu. Khromov, I. R. Pankratov & V. V. Popov. (2016) Statistical theory of diffusion in concentrated bcc and fcc alloys and concentration dependencies of diffusion coefficients in bcc alloys FeCu, FeMn, FeNi, and FeCr. Journal of Experimental and Theoretical Physics 123:1, pages 59-85.
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Thomas Schuler & Maylise Nastar. (2016) Transport properties of dilute solid solutions ( = C, N, O) . Physical Review B 93:22.
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Alan J. Ardell & Pascal Bellon. (2016) Radiation-induced solute segregation in metallic alloys. Current Opinion in Solid State and Materials Science 20:3, pages 115-139.
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Luca Messina, Maylise Nastar, Nils Sandberg & Pär Olsson. (2016) Systematic electronic-structure investigation of substitutional impurity diffusion and flux coupling in bcc iron. Physical Review B 93:18.
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Oriane Senninger, Frédéric Soisson, Enrique Martínez, Maylise Nastar, Chu-Chun Fu & Yves Bréchet. (2016) Modeling radiation induced segregation in iron–chromium alloys. Acta Materialia 103, pages 1-11.
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Caroline Barouh, Thomas Schuler, Chu-Chun Fu & Thomas Jourdan. (2015) Predicting vacancy-mediated diffusion of interstitial solutes in -Fe . Physical Review B 92:10.
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Luca Messina, Lorenzo Malerba & Pär Olsson. (2015) Stability and mobility of small vacancy–solute complexes in Fe–MnNi and dilute Fe–X alloys: A kinetic Monte Carlo study. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 352, pages 61-66.
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F.D. Fischer & J. Svoboda. (2015) Stress, deformation and diffusion interactions in solids – A simulation study. Journal of the Mechanics and Physics of Solids 78, pages 427-442.
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A Badillo, P Bellon & R S Averback. (2015) A phase field model for segregation and precipitation induced by irradiation in alloys. Modelling and Simulation in Materials Science and Engineering 23:3, pages 035008.
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Thomas Garnier, Zebo Li, Maylise Nastar, Pascal Bellon & Dallas R. Trinkle. (2014) Calculation of strain effects on vacancy-mediated diffusion of impurities in fcc structures: General approach and application to . Physical Review B 90:18.
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M. Nastar. (2014) Atomic diffusion theory challenging the Cahn-Hilliard method. Physical Review B 90:14.
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Luca Messina, Maylise Nastar, Thomas Garnier, Christophe Domain & Pär Olsson. (2014) Exact ab initio transport coefficients in bcc ( , , , , , ) dilute alloys . Physical Review B 90:10.
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V. G. Vaks, A. Yu. Stroev, I. R. Pankratov & A. D. Zabolotskiy. (2014) Statistical theory of diffusion in concentrated alloys. Journal of Experimental and Theoretical Physics 119:2, pages 272-299.
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Thomas Garnier, Dallas R. Trinkle, Maylise Nastar & Pascal Bellon. (2014) Quantitative modeling of solute drag by vacancies in face-centered-cubic alloys. Physical Review B 89:14.
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Thomas Garnier, Maylise Nastar, Pascal Bellon & Dallas R. Trinkle. (2013) Solute drag by vacancies in body-centered cubic alloys. Physical Review B 88:13.
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Thomas Garnier, Venkateswara R. Manga, Dallas R. Trinkle, Maylise Nastar & Pascal Bellon. (2013) Stress-induced anisotropic diffusion in alloys: Complex Si solute flow near a dislocation core in Ni. Physical Review B 88:13.
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Luca Messina, Zhongwen Chang & Pär Olsson. (2013) Ab initio modelling of vacancy–solute dragging in dilute irradiated iron-based alloys. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 303, pages 28-32.
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M. Nastar & F. Soisson. 2012. Comprehensive Nuclear Materials. Comprehensive Nuclear Materials 471 496 .
P. Bellon. 2012. Comprehensive Nuclear Materials. Comprehensive Nuclear Materials 411 432 .
Marsha E. van Dalen, Thomas Gyger, David C. Dunand & David N. Seidman. (2011) Effects of Yb and Zr microalloying additions on the microstructure and mechanical properties of dilute Al–Sc alloys. Acta Materialia 59:20, pages 7615-7626.
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Maylise Nastar. (2008) Diffusion and coupled fluxes in concentrated alloys under irradiation: a self-consistent mean-field approach. Comptes Rendus Physique 9:3-4, pages 362-369.
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V. Barbe & M. Nastar. (2007) Split interstitials in an interacting bcc alloy. II. Transport coefficients. Physical Review B 76:5.
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Maylise Nastar & Vincent Barbe. (2007) A self-consistent mean field theory for diffusion in alloys. Faraday Discuss. 134, pages 331-342.
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M. Nastar & V. Barbe. (2006) From the Atomic Jump Frequencies to the Phenomenological Transport Coefficients. Advanced Engineering Materials 8:12, pages 1239-1243.
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Yves Bréchet & Georges Martin. (2006) Nucleation problems in metallurgy of the solid state: recent developments and open questions. Comptes Rendus Physique 7:9-10, pages 959-976.
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