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List of publications limited to plasticity, point defects or precipitation kinetics

List of publications

Contributions to books and overview articles

• Ab initio models of dislocations
  Emmanuel Clouet
  In W. Andreoni et S. Yip (Eds.), Handbook of Materials Modeling, in press (2018).
  (preprint, journal, pdf)
  

• Elastic modeling of point-defects and their interaction
  Emmanuel Clouet, Céline Varvenne and Thomas Jourdan
  Comp. Mater. Sci. 147 (2018), pp. 49-63.
  (preprint, journal, pdf)

• Ab initio modeling of dislocation core properties in metals and semiconductors
  David Rodney, Lisa Ventelon, Emmanuel Clouet, Laurent Pizzagalli and François Willaime
  Acta Mater. 124 (2017), pp. 633-659.
  (journal, pdf)
  Typos in published version:
  • Eq. 3: wrong sign in the sum of the numerator which should read "b_k A_l + b_l A_k"

• Modeling of Nucleation Processes
  Emmanuel Clouet
  In D. U. Furrer and S. L. Semiatin (Eds.), ASM Handbook Volume 22A, Fundamentals of Modeling for Metals Processing (2009), pp. 203-219.
  (preprint, pdf)

Articles in peer-reviewed journals

• Structure and coherency of bcc Nb precipitates in hcp Zr matrix from atomistic simulations
  Zhengxuan Fan, Émile Maras, Maeva Cottura, Mihai-Cosmin Marinica, and Emmanuel Clouet
  Phys. Rev. Materials 8, 113601 (2024)
  (journal, pdf)
  Supplementary data: potential file (Lammps eam/alloy pair style)
  

• Interaction of C, N and O interstitial solute atoms with screw dislocations in HfNbTaTiZr high entropy alloy
  Thomas Leveau, Lisa Ventelon, and Emmanuel Clouet
  Acta Mater. 275, 120062 (2024)
  (journal, pdf)
  

• Atomistically informed dislocation dynamics simulations: application to dislocation-loop interactions in zirconium
  Laurent M. Dupuy, Wassim Kassem, Emmanuel Clouet, and Fabien Onimus
  Modelling Simul. Mater. Sci. Eng. 32, 035015 (2024)
  (journal, pdf)
  

• Impact of oxygen ordering on titanium lattice parameters
  Martin S. Talla Noutack, Fabienne Amann, Sophie Nowak, Régis Poulain, Raphaëlle Guillou, Stéphanie Delannoy, Ivan Guillot, Frédéric Prima, and Emmanuel Clouet
  Phys. Rev. Mater. 8, 013607 (2024)
  (preprint, journal, pdf)
  

• Interplay between magnetic excitations and plasticity in body-centered cubic chromium
  Baptiste Bienvenu, Chu Chun Fu, and Emmanuel Clouet
  Phys. Rev. B 107, 134105 (2023)
  (journal, pdf)
  

• An improved combination of tensile strength and ductility in titanium alloys via oxygen ordering
  Fabienne Amann, Régis Poulain, Stéphanie Delannoy, Jean-Philippe Couzinié, Emmanuel Clouet, Ivan Guillot, Frédéric Prima
  Mater. Sci. Eng. A 867, 144720 (2023)
  (journal, pdf)
  

• Mobility of carbon-decorated screw dislocations in bcc iron
  Lisa Ventelon, Daniel Caillard, Bérengère Lüthi, Emmanuel Clouet, David Rodney, and François Willaime
  Acta Mater. 247, 118716 (2023)
  (journal, pdf)
  

• Competition between prismatic and basal slip in hexagonal titanium–aluminum alloys with short-range order
  Piotr Kwasniak, Stéphanie Delannoy, Frédéric Prima, and Emmanuel Clouet
  Mater. Res. Lett. 11, 407-413 (2023)
  (journal, pdf)
  

• Numerical investigation of climb under stress and irradiation
  D. Da Fonseca, F. Onimus, F. Mompiou, M.-C. Marinica, E. de Sonis, E. Clouet, T. Jourdan
  Acta Mater. 242, 118431 (2023)
  (journal, pdf)
  

• Anomalous slip in body-centred cubic metals
  Daniel Caillard, Baptiste Bienvenu, and Emmanuel Clouet
  Nature 609, 936 (2022)
  (journal, pdf)
  Supplementary data: discussion and videos for figures 1, 2, 4, ED1, ED2, ED3ab, ED3de, and ED3gh.
  CNRS communication: CNRS news

• Ab initio informed yield criterion across body-centered cubic transition metals
  Baptiste Bienvenu, Lucile Dezerald, David Rodney, and Emmanuel Clouet
  Acta Mater. 236, 118098 (2022)
  (journal, pdf)
  Supplementary data: Tension/compression asymmetry in Cr, V, and Fe
  

• Ab initio investigation of the screw dislocation-hydrogen interaction in bcc tungsten and iron
  Pedro P.P.O Borges, Emmanuel Clouet, and Lisa Ventelon
  Acta Mater. 234, 118048 (2022)
  (journal, pdf)
  

• First experimental evidence of oxygen ordering in dilute titanium–oxygen alloys
  Régis Poulain, Stéphanie Delannoy, Ivan Guillot, Fabienne Amann, Raphaëlle Guillou, Sylvie Lartigue-Korinek, Dominique Thiaudière, Jean-Luc Béchade, Emmanuel Clouet, and Frédéric Prima
  Mater. Res. Lett. 10, 481-487 (2022)
  (journal, pdf)
  

• Ab initio modeling of slip activity in body-centered cubic chromium
  Baptiste Bienvenu and Emmanuel Clouet
  Acta Mater. 224, 117485 (2022)
  (journal, pdf)
  Supplementary data: Yield stress and slip activity in the AF phase
  

• Secondary slip of screw dislocations in zirconium
  Émile Maras and Emmanuel Clouet
  Acta Mater. 223, 117398 (2022)
  (preprint, journal, pdf)
  

• Mobility of screw dislocation in BCC tungsten at high temperature in presence of carbon
  Guillaume Hachet, Daniel Caillard, Lisa Ventelon and Emmanuel Clouet
  Acta Mater. 222, 117440 (2022)
  (preprint, journal, pdf)
  Supplemental videos for figures 3 and 4
  

• Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion
  Emmanuel Clouet, Baptiste Bienvenu, Lucile Dezerald, and David Rodney
  C. R. Phys. 22 S3 (2021)
  (preprint, journal, pdf)
  

• Impact of magnetism on screw dislocations in body-centered cubic chromium
  Baptiste Bienvenu, Chu Chun Fu and Emmanuel Clouet
  Acta Mater. 200 (2020), pp. 570-580
  (preprint, journal, pdf)
  

• Screw dislocation-carbon interaction in BCC tungsten: an ab initio study
  Guillaume Hachet, Lisa Ventelon, François Willaime and Emmanuel Clouet
  Acta Mater. 200 (2020), pp. 481-489
  (preprint, journal, pdf)
  

• Mobility of ⟨c+a⟩ dislocations in zirconium
  Thomas Soyez, Daniel Caillard, Fabien Onimus and Emmanuel Clouet
  Acta Mater. 197 (2020), pp. 97-107
  (preprint, journal, pdf)
  Supplemental videos for figures 3, 6, 7, 8, 9, 10, 13
  

• Non-glide effects and dislocation core fields in BCC metals
  Antoine Kraych, Emmanuel Clouet, Lucile Dezerald, Lisa Ventelon, François Willaime and David Rodney
  npj Computational Materials 5 (2019), 109
  (journal, pdf)
  

• Influence of simple metals on the stability of ⟨a⟩ basal screw dislocations in hexagonal titanium alloys
  Piotr Kwasniak and Emmanuel Clouet
  Acta Mater. 180 (2019), pp. 42-50
  (preprint, journal, pdf)
  

• Basal slip of ⟨a⟩ screw dislocations in hexagonal titanium
  Piotr Kwasniak and Emmanuel Clouet
  Scripta Mater. 162 (2019), pp. 296-299
  (preprint, journal, pdf)
  

• Oxygen - dislocation interaction in titanium from first principles
  Nermine Chaari, David Rodney and Emmanuel Clouet
  Scripta Mater. 162 (2019), pp. 200-203
  (preprint, journal, pdf)
  

• HRTEM and chemical study of an ion-irradiated chromium / zircaloy-4 interface
  A. Wu, J. Ribis, J.-C. Brachet, E. Clouet, F. Leprêtre, E. Bordas and B. Arnal
  J. Nucl. Mater. 504 (2018), pp. 289-299
  (journal, pdf)
  

• Atomistically-informed thermal glide model for edge dislocations in uranium dioxide
  Aurélien Soulié, Jean-Paul Crocombette, Antoine Kraych, Frédérico Garrido, Gaël Sattonnay and Emmanuel Clouet
  Acta Mater. 150 (2018), pp. 248-261
  (journal, pdf)
  

• Solubility in Zr-Nb alloys from first-principles
  Maeva Cottura and Emmanuel Clouet
  Acta Mater. 144 (2018), pp. 21-30
  (preprint, journal, pdf)
  

• Elastic dipoles of point defects from atomistic simulations
  Céline Varvenne and Emmanuel Clouet
  Phys. Rev. B 96 (2017), 224103
  (journal, pdf)

• Oxygen - dislocation interaction in zirconium from first principles
  Nermine Chaari, David Rodney and Emmanuel Clouet
  Acta Mater. 132 (2017), pp. 416-424
  (preprint, journal, pdf)
  

• Atomic-scale modeling of twinning disconnections in zirconium
  Olivier Mackain, Maeva Cottura, David Rodney and Emmanuel Clouet
  Phys. Rev. B 95 (2017), 134102
  (preprint, journal, pdf)

• Plastic anisotropy and dislocation trajectory in BCC metals
  Lucile Dezerald, David Rodney, Emmanuel Clouet, Lisa Ventelon and François Willaime
  Nature Commun. 7 (2016), 11695
  (journal, pdf)
  About this article:
• CEA news

• Onset of plasticity in zirconium in relation with hydrides precipitation
  Wojciech Szewc, Laurent Pizzagalli, Sandrine Brochard and Emmanuel Clouet
  Acta Mater. 114 (2016), pp. 126–135.
  (journal, pdf)

• The electric charge and climb of edge dislocations in perovskite oxides: The case of high-pressure MgSiO3 bridgmanite
  Pierre Hirel, Philippe Carrez, Emmanuel Clouet, Patrick Cordier
  Acta Mater. 106 (2016), pp. 313-321.
  (journal, pdf)

• Peierls potential and kink-pair mechanism in high-pressure MgSiO3 perovskite: An atomic scale study
  Antoine Kraych, Philippe Carrez, Pierre Hirel, Emmanuel Clouet, Patrick Cordier
  Phys. Rev. B 93 (2016), 014103.
  (journal, pdf)

• Hydrogen and vacancy clustering in zirconium
  Céline Varvenne, Olivier Mackain, Laurent Proville and Emmanuel Clouet
  Acta Mater. 102 (2016), pp. 56-69
  (preprint, journal, pdf)
  Typos in published version:
  • Eq. 1: a factor 1/2 is missing in the argument of the sinh

• Dislocation locking versus easy glide in titanium and zirconium
  Emmanuel Clouet, Daniel Caillard, Nermine Chaari, Fabien Onimus, David Rodney
  Nature Mater. 14 (2015), pp. 931-936.
  (journal, pdf)
  About this article:
• News & Views by Andrew Minor (Univ. of California, Berkeley) in Nature Mater. 14 (2015), pp. 866-867 (pdf).
• CEA and CNRS press release (in French)
• Genci and Prace news
• Download atomic structures for the different dislocation configurations: Ti and Zr 6x8 quadrupole supercells

• Dislocation core reconstruction induced by carbon segregation in bcc iron
  Lisa Ventelon, Bérengère Lüthi, Emmanuel Clouet, Laurent Proville, Bernard Legrand, David Rodney, and François Willaime
  Phys. Rev. B 91 (2015), 220102(R).
  (journal, pdf)

• Pressure, relaxation volume, and elastic interactions in charged simulation cells
  Fabien Bruneval, Céline Varvenne, Jean-Paul Crocombette, and Emmanuel Clouet
  Phys. Rev. B 91 (2015), 024107.
  (journal, pdf)

• First order pyramidal slip of 1/3 <1-210> screw dislocations in zirconium
  Nermine Chaari, Emmanuel Clouet and David Rodney
  Metall. Mater. Trans. A 45 (2014), pp. 5898-5905.
  (preprint, journal, pdf)

• Vacancy clustering in zirconium: An atomic-scale study
  Céline Varvenne, Olivier Mackain and Emmanuel Clouet
  Acta Mater. 78 (2014), pp. 65–77
  (preprint, journal, pdf)

• First-principles study of secondary slip in zirconium
  Nermine Chaari, Emmanuel Clouet and David Rodney
  Phys. Rev. Lett. 112 (2014), 075504.
  (preprint, journal, pdf)
  Supplemental material:
• Movies showing the successive differential displacement maps for a screw dislocation cross-slipping in a pyramidal or a basal plane.

• Ab initio modeling of the two-dimensional energy landscape of screw dislocations in bcc transition metals
  Lucile Dezerald, Lisa Ventelon, Emmanuel Clouet, Christophe Denoual, David Rodney and François Willaime
  Phys. Rev. B 89 (2014), 024104
  (journal, pdf)
  

• Point defect modeling in materials: Coupling ab initio and elasticity approaches
  Céline Varvenne, Fabien Bruneval, Mihai-Cosmin Marinica and Emmanuel Clouet
  Phys. Rev. B 88 (2013), 134102
  (preprint, journal, pdf)
  
  • Download the Fortran program Aneto associated with this paper

• Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W
  Lisa Ventelon, François Willaime, Emmanuel Clouet and David Rodney
  Acta Mater. 61 (2013), pp. 3973-3985
  (journal, pdf)

• Screw dislocation in zirconium: An ab initio study
  Emmanuel Clouet
  Phys. Rev. B 86 (2012), 144104
  (preprint, journal, pdf)

• Dislocation core field. I. Modeling in anisotropic linear elasticity theory
  Emmanuel Clouet
  Phys. Rev. B 84 (2011), 224111
  (preprint, journal, pdf)

• Dislocation core field. II. Screw dislocation in iron
  Emmanuel Clouet, Lisa Ventelon and François Willaime
  Phys. Rev. B 84 (2011), 224107
  (preprint, journal, pdf)

• Predicting dislocation climb: Classical modeling versus atomistic simulations
  Emmanuel Clouet
  Phys. Rev. B 84 (2011), 092106
  (preprint, journal, pdf)

• Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in alpha-iron
  Roberto G. A. Veiga, Michel Pérez, Charlotte S. Becquart, Emmanuel Clouet and Christophe Domain
  Acta Mater. 59 (2011), pp. 6963-6974.
  (journal, pdf)

• Dislocation dynamics simulations with climb: kinetics of dislocation loop coarsening controlled by bulk diffusion
  Botond Bakó, Emmanuel Clouet, Laurent Dupuy and Marc Blétry
  Philos. Mag. 91 (2011), pp. 3173-3191.
  (preprint, journal, pdf)

• Atomic simulations of diffusional phase transformations
  Emmanuel Clouet and Frédéric Soisson
  In Yves Bréchet (Ed.), Computational metallurgy and scale transitions
  C. R. Phys. 11 (2010), pp. 226-235.
  (journal, pdf)

• Influence of Cluster Mobility on Cu Precipitation in Alpha-Fe: A Cluster Dynamics Modeling
  Thomas Jourdan, Frédéric Soisson, Emmanuel Clouet and Alain Barbu
  Acta Mater. 58 (2010), pp. 3400–3405.
  (journal, pdf)

• Elastic energy of a straight dislocation and contribution from core tractions
  Emmanuel Clouet
  Philos. Mag. 89 (2009), pp. 1565-1584.
  (preprint, journal, pdf)

• Dislocation core energies and core fields from first principle
  Emmanuel Clouet, Lisa Ventelon and François Willaime
  Phys. Rev. Lett. 102 (2009), 055502.
  (preprint, journal, pdf)

• Dislocation Interaction with C in alpha-Fe: a Comparison between Atomic Simulations and Elasticity Theory
  Emmanuel Clouet, Sébastien Garruchet, Hoang Nguyen, Michel Perez and Charlotte S. Becquart
  Acta Mater. 56 (2008), pp. 3450-3460.
  (preprint, journal, pdf)

• Introducing Dislocation Climb by Bulk Diffusion in Discrete Dislocation Dynamics
  Dan Mordehai, Emmanuel Clouet, Marc Fivel and Marc Verdier
  Philos. Mag. 88 (2008), 899.
  (journal, pdf)

• Classical Nucleation Theory in Ordering Alloys Precipitating with L12 Structure
  Emmanuel Clouet and Maylise Nastar
  Phys. Rev. B 75 (2007), 132102.
  (preprint, journal, pdf)

• Using Cluster Dynamics to Model Electrical Resistivity Measurements in Precipitating Al-Sc Alloys
  Emmanuel Clouet and Alain Barbu
  Acta Mater. 55 (2007), pp. 391-400.
  (preprint, journal, pdf)

• The Vacancy - Edge Dislocation Interaction in FCC Metals: a Comparison between Atomic Simulations and Elasticity Theory
  Emmanuel Clouet
  Acta Mater. 54 (2006), pp. 3543-3552.
  (preprint, journal, pdf)
  Typos in published version: (see correction on arxiv):
  • Fig. 3d is for Au (duplicate of Fig. 3b)
  • Paragraph in the left column on p.3547 sould start with "Below the glide plane..." and not "Above..."

• Complex Precipitation Pathways in Multi-Component Alloys
  Emmanuel Clouet, Ludovic Laé, Thierry Épicier, Williams Lefebvre, Maylise Nastar and Alexis Deschamps
  Nature Mater. 5 (2006), pp. 482-488.
  (preprint, journal, pdf)
  About this article:
  • News & Views by Peter W. Voorhees (Northwestern University) in Nature Mater. 5 (2006), pp. 435-436 (pdf).
  • Editors' Choice: Highlights of the recent literature by Marc S. Lavine in Science 312 (2006), p. 1575 (pdf).

• Precipitation Kinetics of Al3Zr and Al3Sc in Aluminum Alloys modeled with Cluster Dynamics
  Emmanuel Clouet, Alain Barbu, Ludovic Laé and Georges Martin
  Acta Mater. 53 (2005), pp. 2313-2325.
  (preprint, journal, pdf)

• Mean Field Theories for the Description of Diffusion and Phase Transformations Controlled by Diffusion
  Maylise Nastar and Emmanuel Clouet
  Phys. Chem. Chem. Phys. 6 (2004), pp. 3611-3619.
  (journal, pdf)

• Nucleation of Al3Zr and Al3Sc in Aluminum Alloys: from Kinetic Monte Carlo Simulations to Classical Theory
  Emmanuel Clouet, Maylise Nastar and Christophe Sigli
  Phys. Rev. B 69 (2004), 064109.
  (preprint, journal, pdf)

• First-principles study of the solubility of Zr in Al
  Emmanuel Clouet, Juan M. Sanchez and Christophe Sigli
  Phys. Rev. B 65 (2002), 094105.
  (preprint, journal, pdf)

News articles

• Excess solvent in precipitates
  Emmanuel Clouet
  Nature Mater. 17 (2018), pp. 1060-1061
  (journal, pdf)
  

Articles in conference proceedings

• Annealing of Dislocation Loops in Dislocation Dynamics Simulations
  Dan Mordehai, Emmanuel Clouet, Marc Fivel and Marc Verdier
  IOP Conf. Series: Mater. Sci. Eng. 3 (2009), 012001.
  (journal, pdf)

• Cluster Dynamics Modeling of Materials: Advantages and Limitations
  Alain Barbu and Emmanuel Clouet
  Solid State Phenom. 129 (2007), pp. 51-58.
  (preprint, journal, pdf)

• Kinetic Monte Carlo simulations of precipitation
  Emmanuel Clouet, Céline Hin, Dominique Gendt, Maylise Nastar and Frédéric Soisson
  Adv. Eng. Mater. 8 (2006), p. 1210.
  (journal, pdf)

• An atomic and mesoscopic study of precipitation kinetics in Al-Zr-Sc alloys
  Emmanuel Clouet, Maylise Nastar, Alain Barbu, Christophe Sigli and Georges Martin
  Adv. Eng. Mater. 8 (2006), p. 1228.
  (journal, pdf)

• Precipitation in Al-Zr-Sc alloys: a comparison between kinetic Monte Carlo, cluster dynamics and classical nucleation theory
  Emmanuel Clouet, Maylise Nastar, Alain Barbu, Christophe Sigli and Georges Martin
  In: J.M Howe, D.E. Laughlin, J.K. Lee, U. Dahmen and W.A. Soffa (Eds.), Solid-Solid Phase Transformations in Inorganic Materials, (TMS, 2005), 2, pp. 683-703.
  (preprint, pdf)

• Monte Carlo Study of the Precipitation Kinetics of Al3Zr in Al-Zr
  Emmanuel Clouet and Maylise Nastar
  In: P.E.A. Turchi, A. Gonis, K. Rajan and A. Meike (Eds.), Complex Inorganic Solids - Structural, Stability, and Magnetic Properties of Alloys, (Springer Verlag, New York, 2005), pp. 215-240.
  (preprint, book, pdf)

PhD and accreditation thesis

• Étude par simulations numériques de la plasticité dans les métaux
  HDR, Université Lille 1 (2013).
  (full text in French, pdf)

• Séparation de phase dans les alliages Al-Zr-Sc: du saut des atomes à la croissance de précipités ordonnés
  Thèse de doctorat, École Centrale Paris (2004).
  (full text in French, pdf)

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List of publications limited to plasticity, point defects or precipitation kinetics