Discrete Element Method (DEM) simulations at the length scale of particles are a powerful tool to investigate the link between microstructure and properties of particulate materials. At GPM2, we focus on DEM simulations dedicated to materials sciences with an in-house code (dp3D). The aim is to model powder processes (compaction, sintering) and to optimize the microstructure of powder-based materials. New developments with the open-source code LIGGGHTS are also under way.
more details on dp3D animations
Objectives
DEM simulations work at the particle length scale, thus allowing a pertinent modelling of particulate materials such as powders. The objective is to use these simulations to:
- Model powder processes such as compaction and sintering with special attention to the microstructure and its link to defect initiation.
- Optimize microstructure to ensure structural or functional properties.
Crushing agglomerates and aggregates
Uniaxial crushing of an agglomerate with dp3D
The crushing of spherical agglomerates was simulated with quantitative comparison with experiments under SEM. Crushing strength of agglomerates and aggregates can be simulated with close link to the internal structure (porosity, defects, calcination extent, …). The close-die compaction of several agglomerates can be simulated and the resulting microstructure passed to the sintering stage of the simulation code.
Sintering
a) Multilayered structured with a Nickel powder sandwiched in between two ceramic layers. b) Defects in the final Nickel layer after constrained sintering.
Sintering of complex microstructures such as composites, multilayers and powders with pore formers is tackled with DEM. For example, the constrained sintering of multilayered structures was simulated with special attention to the initiation of defects.
Coupling DEM and X-ray tomography
From a X-ray tomography image to a discrete element simulation of fracture of a porous ceramic obtained by freeze-casting.
DEM can advantageously be coupled with X-ray tomography to approach real microstructures. For example, sintered microstructures obtained from freeze-casting (collaboration with Univ. Washington) were imaged and given to our DEM code to obtain its fracture behavior.
Selected Publications:
- D. Roussel, A. Lichtner, D. Jauffrès, J. Villanova, R.K. Bordia, and C.L. Martin,Strength of hierarchically porous ceramics : discrete simulations on X-ray nanotomography images, Scr. Mater., 113 250–253 (2016).
- R. Kumar, S. Rommel, D. Jauffrès, P. Lhuissier, and C.L. Martin, Effect of packing characteristics on the discrete element simulation of elasticity and buckling, Int. J. Mech. Sci., 110 14–21 (2016).
- D. Roussel, A. Lichtner, D. Jauffrès, R.K. Bordia, and C.L. Martin, Effective transport properties of 3D multi-component microstructures with interface resistance, Comput. Mater. Sci., 96 277–283 (2015).
- L. Hedjazi, C.L. Martin, S. Guessasma, G. Della Valle, and R. Dendievel,Experimental investigation and discrete simulation of fragmentation in expanded breakfast cereals, Food Res. Int., 55 28–36 (2014).
- Z. Yan, C.L. Martin, O. Guillon, D. Bouvard, and C.S. Lee, Microstructure evolution during the co-sintering of Ni/BaTiO3 multilayer ceramic capacitors modeled by discrete element simulations, J. Eur. Ceram. Soc., 34, 3167–3179 (2014).
- P. Pizette, C.L. Martin, G. Delette, F. Sans, and T. Geneves, Green strength of binder-free ceramics, J. Eur. Ceram. Soc., 33 975–984 (2013).
- D. Jauffrès, C.L. Martin, A. Lichtner, and R.K. Bordia, Simulation of the elastic properties of porous ceramics with realistic microstructure, Model. Simul. Mater. Sci. Eng., 20 45009 (2012).
- D. Jauffrès, C.L. Martin, A. Lichtner, and R.K. Bordia, Simulation of the toughness of partially sintered ceramics with realistic microstructures, Acta Mater., 60 4685–4694 (2012).
- X. Liu, C.L. Martin, D. Bouvard, S. Di Iorio, J. Laurencin, and G. Delette,Strength of Highly Porous Ceramic Electrodes, J. Am. Ceram. Soc., 94 3500–3508 (2011).
- X. Liu, C.L. Martin, G. Delette, J. Laurencin, D. Bouvard, and T. Delahaye,Microstructure of porous composite electrodes generated by the discrete element method, J. Power Sources, 196 2046–2054 (2011).
- P. Pizette, C.L. Martin, G. Delette, P. Sornay, and F. Sans, Compaction of aggregated ceramic powders: From contact laws to fracture and yield surfaces, Powder Technol., 198 240–250 (2010).
- C.L. Martin and R.K. Bordia, The effect of a substrate on the sintering of constrained films, Acta Mater., 57 549–558 (2009).
- L. Olmos, T. Takahashi, D. Bouvard, C.L. Martin, L. Salvo, D. Bellet, and M. Di Michiel, Analysing the sintering of heterogeneous powder structures by in situ microtomography, Philos. Mag., 89 2949–2965 (2009).
- C.L. Martin and R.K. Bordia, Influence of adhesion and friction on the geometry of packings of spherical particles, Phys. Rev. E, 77 31307 (2008).
Research Staff
- D. Bouvard
- D. Jauffrès
- P. Lhuissier
- Ch. Martin
- L. Salvo
PhD and post-docs
R. Gibaud,
W. Goncalves,
E. Guesnet,
P. Parant,
B. Salques,
K. Radi
W. Goncalves,
E. Guesnet,
P. Parant,
B. Salques,
K. Radi
Collaborations
University of Washington,
Clemson University,
Forschungszentrum Jülich Institute of Energy and Climate Research,
ESRF The European Synchrotron,
CEA
Clemson University,
Forschungszentrum Jülich Institute of Energy and Climate Research,
ESRF The European Synchrotron,
CEA
Projects
BICUIT,
OPTIMA_SOFC,
Funmat
OPTIMA_SOFC,
Funmat