396 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR154 papers
- Paris-Est SupFR126 papers
- École nationale des ponts et chausséesFR92 papers
- CERMICSFR71 papers
- Institut national de recherche en sciences et technologies du numériqueFR64 papers
- Laboratoire d'Informatique Gaspard-MongeFR46 papers
- Laboratoire d’Analyse et de Mathématiques AppliquéesFR44 papers
- Université Paris-Est CréteilFR40 papers
- Université Paris-Est Marne-la-ValléeFR39 papers
- Laboratoire NavierFR33 papers
- Laboratoire Modélisation et Simulation Multi-EchelleFR29 papers
- Université Paris DiderotFR15 papers
15 papers · 1 filter
Rejuvenation and Shear-Banding in model amorphous solids
Armand Barbot, Matthias Lerbinger, Anaël Lemaître +2
We measure the local yield stress, at the scale of small atomic regions, in a deeply quenched two-dimensional glass model undergoing shear banding in response to athermal quasistat…
Looking for new thermoelectric materials among the TMX intermetallics using high-throughput calculations
Celine Barreteau, Jean-Claude Crivello, Jean-Marc Joubert +1
Within 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to disco…
Cluster dynamics modelling of materials: a new hybrid deterministic/stochastic coupling approach
Pierre Terrier, Manuel Athènes, Thomas Jourdan +2
Deterministic simulations of the rate equations governing cluster dynamics in materials are limited by the number of equations to integrate. Stochastic simulations are limited by t…
Robust determination of maximally-localized Wannier functions
Éric Cancès, Antoine Levitt, Gianluca Panati +1
We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs). This algorithm, based on recent theoretical developments, does not require any physical input su…
Evolution of the free volume between rough surfaces in contact
M. Paggi, Q. -C. He
The free volume comprised between rough surfaces in contact governs the fluid/gas transport properties across networks of cracks and the leakage/percolation phenomena in seals. In…
An accurate scheme to solve cluster dynamics equations using a Fokker-Planck approach
Thomas Jourdan, Gabriel Stoltz, Frédéric Legoll +1
We present a numerical method to accurately simulate particle size distributions within the formalism of rate equation cluster dynamics. This method is based on a discretization of…
Water transfer and crack regimes in nano-colloidal gels
J Thiery, Stéphane Rodts, E Keita +5
Direct observations of the surface and shape of model nano-colloidal gels associated with measurements of the spatial distribution of water content during drying show that air star…
Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure
Ignacio Tejada, Laurent Brochard, Tony Lelievre +3
Molecular dynamics (MD) simulations involving reactive potentials can be used to model material failure. The empirical potentials which are used in such simulations are able to ada…
Electron correlation effects in diamond: a wave-function quantum chemistry study of the quasiparticle band structure
Alexandrina Stoyanova, Alexander O. Mitrushchenkov, Liviu Hozoi +2
The quasiparticle bands of diamond, a prototype covalent insulator, are herein studied by means of wave-function electronic-structure theory, with emphasis on the nature of the cor…
Role of electronic localization in the phosphorescence of iridium sensitizing dyes
Burak Himmetoglu, Alex Marchenko, Ismaila Dabo +1
In this work we present a systematic study of three representative iridium dyes, namely, Ir(ppy)3, FIrpic and PQIr, which are commonly used as sensitizers in organic optoelectronic…
Ultrafast spherulitic crystal growth as a stress-induced phenomenon specific of fragile glass-formers
Christiane Caroli, Anaël Lemaître
We propose a model for the abrupt emergence, below temperatures close to the glass transition, of the ultra-fast (GC) steady mode of spherulitic crystal growth in deeply undercoole…
Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions
Ismaila Dabo
In surface catalysis, the adsorption of carbon monoxide on transition-metal electrodes represents the prototype of strong chemisorption. Notwithstanding significant changes in the…
Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations
Yanli Li, Ismaila Dabo
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-inter…
Robustness of avalanche dynamics in sheared amorphous solids as probed by transverse diffusion
Joyjit Chattoraj, Christiane Caroli, Anaël Lemaître
Using numerical simulations, we perform an extensive finite-size analysis of the transverse diffusion coefficient in a sheared 2D amorphous solid, over a broad range of strain rate…
Universal, additive effect of temperature on the rheology of amorphous solids
Joyjit Chattoraj, Christiane Caroli, Anaël Lemaître
Extensive measurements of macroscopic stress in a 2D LJ glass, over a broad range of temperatures () and strain rates (), demonstrate a very significant decrease of the f…