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
- 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.
- 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).
- 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).
- The gold/ampicillin interface at the atomic scale, N. Tarrat, M. Benoit, M. Giraud, A. Ponchet et M.-J. Casanove, Nanoscale 7, 14515 (2015).
- 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).
- 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).
- 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
- 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)
- 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)
- 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
- 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)
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- The vibrational dynamics of vitreous silica : Classical force fields vs. first principles, Benoit, M. & Kob, W. EPL (Europhysics Letters), 2002, 60, 269
- 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
- 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
- Reassigning Hydrogen-Bond Centering in Dense Ice, Benoit, M. ; Romero, A. H. & Marx, D., Phys. Rev. Lett., 2002, 89, 145501
- The Shapes of Protons in Hydrogen Bonds Depend on the Bond Length, Benoit, M. & Marx, D., ChemPhysChem, 2005, 6, 1738-1741
- Tunnelling and zero-point motion in high-pressure ice, Benoit, M. ; Marx, D. & Parrinello, M., Nature, 1998, 392, 258-261
- Quantum effects on phase transitions in high-pressure ice, Benoit, M. ; Marx, D. & Parrinello, M., Computational Materials Science, 1998, 10, 88-93
- New High-Pressure Phase of Ice, Benoit, M. ; Bernasconi, M. ; Focher, P. & Parrinello, M., Phys. Rev. Lett., 1996, 76, 2934-2936