Centre d’Élaboration de Matériaux et d’Etudes Structurales (UPR 8011)


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Magali BENOIT

CNRS

Magali Benoit

Chargée de Recherche CNRS

CEMES-UPR8011- Toulouse

Phone : +33 - 5- 62257970

Email : mbenoit-AT-cemes.fr

 

 

 

Research Interests

Numerical simulations in condensed matter : DFT calculations, classical and ab initio molecular-dynamics, ab initio path-integrals molecular-dynamics ...

 

Since 2005 at CEMES (Toulouse) :

  • Growth, morphology and functionalisation of metallic nanoparticles
  • Core strucure of dislocations in Ti

 

and in collaboration :

  • Isotope fractionation between minerals and solutions from Path-Integrals MD

 

Between 1995-2005 (LCVN, Montpellier and MPI, Stuttgart) :

  • Silicate glasses and melts
  • Ice under high pressure

 

Education and professional experience

  • 1993- Master Degree in Particle Physics, University of Paris XI
  • 1996- PhD in the Laboratoire des Verres of the Univeristy of Montpellier II, in the Max-Planck-Institut of Stuttgart and in the IBM Forschungzentrum of Zurich : « Étude de la glace sous pression par des méthodes numériques ab initio »
  • 1997-2005 : CNRS research fellow at Laboratoire des Verres (Montpellier)
  • Sept.-Dec. 1999- Nato Fellowship as a visitor in the Chemistry Department of the New York University
  • 2005-present : CNRS research fellow at CEMES (Toulouse)
  • 2006- Habilitation à Diriger des Recherches (HDR), University Paul Sabatier, Toulouse : « Structure et dynamique de systèmes à ordre local tetraédrique par dynamique moléculaire ab initio  »

 

 

Selected publications

Metallic nanoparticles

  1. Prediction of Co nanoparticle morphologies stabilized by ligands : towards a kinetic model, V.B. Nguyen, M. Benoit, N. Combe and H. Tang, Phys. Chem. Chem. Phys., in press.
  2. On the performance of van der Waals corrected DFT for computing metallic surface properties, F. Chiter, V. B. Nguyen, N. Tarrat, M. Benoit, H. Tang and C. Lacaze-Dufaure, Mater. Res. Express 3, 046501 (2016).
  3. Adsorption energy of small molecules on core-shell Fe@Au nanoparticles : tuning by shell thickness, M. Benoit, N. Tarrat and J. Morillo, PhysChemChemPhys 18, 9112 (2016).
  4. The gold/ampicillin interface at the atomic scale, N. Tarrat, M. Benoit, M. Giraud, A. Ponchet et M.-J. Casanove, Nanoscale 7, 14515 (2015).
  5. Fully crystalline facetted Fe-Au core-shell nanoparticles, C. Langlois, P. Benzo, R. Arenal, M. Benoit , J. Nicolai, N. Combe, A. Ponchet, M.-J. Casanove, Nano Letters 15, 5075 (2015).
  6. Stuctural and electronic properties of the Au(001)/Fe(001) interface from Density Functional Theory calculations, M. Benoit, C. Langlois, N. Combe, H. Tang and M.-J. Casanove, Phys. Rev. B 86, 075460 (2012).
  7. Strain effects on the structural, magnetic and thermodynamic properties of the Au(001)/Fe(001) interface from first-principles calculations, M.Benoit, N. Combe, A. Ponchet, J. Morillo, and M.-J. Casanove, Phys. Rev. B 90, 165437 (2014).

 

Dislocations in hcp-Ti

  1. Screw dislocation in hcp Ti:DFT dislocation excess energies and metastable core structures, N. Tarrat, M. Benoit, D. Caillard, L. Ventelon, N. Combe and J. Morillo, Modelling Simul. Mater. Sci. Eng. 22, 055016 (2014)
  2. Density Functional Theory investigations of titanium γ-surfaces and stacking faults, Benoit, M. ; Tarrat, N ; and Morillo J., Modelling Simul. Mater. Sci. Eng. 21, 015009 (2013)
  3. Core structure of screw dislocations in hcp Ti : an ab initio DFT study, Tarrat, N. ; Benoit, M. and Morillo J., Int. J. Mat. Res., 100, 329 (2009).

 

Isotope fractionation

  1. Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics, O. Marsalek, P.-Y. Chen, R. Dupuis, M. Benoit, M. Meheut, Z. Bacic, M.E. Tuckerman, J. Chem. Th. Comp. 10, 1440 (2014)
  2. Fractionation of silicon isotopes in liquids : the importance of configurational disorder, R. Dupuis, M. Benoit, E. Nardin and M. Meheut, Chem. Geology 396, 239 (2015).

 

Silicate glasses and melts

  1. On the nature of native defects in high OH-content silica glasses : A first-principles study, Benoit, M. ; Pöhlmann, M. & Kob, W. , EPL (Europhysics Letters), 2008, 82, 57004
  2. Surface of a calcium aluminosilicate glass by classical and ab initio molecular dynamics simulations, Ganster, P. ; Benoit, M. ; Delaye, J.-M. & Kob, W., Surface Science, 2008, 602, 114-125
  3. Structural and vibrational properties of a calcium aluminosilicate glass : classical force-fields vs. first-principles, Ganster, P. ; Benoit, M. ; Delaye, J. M. & Kob, W., Molecular Simulation, 2007, 33, 1093-1103
  4. First-Principles Calculation of the 17O NMR Parameters of a Calcium Aluminosilicate Glass, Benoit, M. ; Profeta, M. ; Mauri, F. ; Pickard, C. J. & Tuckerman, M. E., The Journal of Physical Chemistry B, 2005, 109, 6052-6060
  5. First-Principles Calculation of the 17O NMR Parameters in Ca Oxide and Ca Aluminosilicates :  the Partially Covalent Nature of the Ca−O Bond, a Challenge for Density Functional Theory, Profeta, M. ; Benoit, M. ; Mauri, F. & Pickard, C. , Journal of the American Chemical Society, 2004, 126, 12628-12635
  6. First-principles molecular-dynamics simulations of a hydrous silica melt : Structural properties and hydrogen diffusion mechanism, Poehlmann, M. ; Benoit, M. & Kob, W., Phys. Rev. B, 2004, 70, 184209
  7. Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations : A finite size effects study, Ganster, P. ; Benoit, M. ; Kob, W. & Delaye, J.-M. The Journal of Chemical Physics, 2004, 120, 10172-10181
  8. Signature of small rings in the Raman spectra of normal and compressed amorphous silica : A combined classical and ab initio study, Rahmani, A. ; Benoit, M. & Benoit, C., Phys. Rev. B, 2003, 68, 184202
  9. The vibrational dynamics of vitreous silica : Classical force fields vs. first principles, Benoit, M. & Kob, W. EPL (Europhysics Letters), 2002, 60, 269
  10. Structural properties of molten silicates from ab initio molecular-dynamics simulations : Comparison between CaO-Al2O3-SiO2 and SiO2, Benoit, M. ; Ispas, S. & Tuckerman, M. E., Phys. Rev. B, 2001, 64, 224205
  11. Model of silica glass from combined classical and ab initio molecular-dynamics simulations, Benoit, M. ; Ispas, S. ; Jund, P. & Jullien, R. , The European Physical Journal B, 2000, 13, 631-636

 

Ice under high pressure

  1. Reassigning Hydrogen-Bond Centering in Dense Ice, Benoit, M. ; Romero, A. H. & Marx, D., Phys. Rev. Lett., 2002, 89, 145501
  2. The Shapes of Protons in Hydrogen Bonds Depend on the Bond Length, Benoit, M. & Marx, D., ChemPhysChem, 2005, 6, 1738-1741
  3. Tunnelling and zero-point motion in high-pressure ice, Benoit, M. ; Marx, D. & Parrinello, M., Nature, 1998, 392, 258-261
  4. Quantum effects on phase transitions in high-pressure ice, Benoit, M. ; Marx, D. & Parrinello, M., Computational Materials Science, 1998, 10, 88-93
  5. New High-Pressure Phase of Ice, Benoit, M. ; Bernasconi, M. ; Focher, P. & Parrinello, M., Phys. Rev. Lett., 1996, 76, 2934-2936