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TT1 : Interfaces, surfaces et changements d’échelles dans les matériaux nano-structurés


Couplages multi physiques et changements d'échelle dans les nanostructures et matériaux nanostructurés pour les systèmes de capteurs et de récupération d'énergie


Since several years, experiments have evidenced non classical effects in nanostructures with very small dimensions, such as a significant increase of their electrical and mechanical properties. Even though many open questions remain, the mechanisms related to these scales are now better understood, as being associated in several cases to additional surface energies induced by surface atoms, which have a different environment than bulk ones. Recently, CT and MECA groups at MSME Lab have proposed multiscale models of piezoelectric nanowires able to capture size effects [5]. New applications, such as energy harvesting systems based on nanowires, force sensors with high resolution or molecule detection using nanostructures, open new challenges, related to complex multiphysics coupling (mechanical, electrical and chemical), as well as the presence of a gaseous or polymeric environment interacting with the nanostructures.



This project has the ambition to develop new modeling and simulation tools to study such systems, by gathering the expertise of the MECA group in modeling of complex material modeling with both continuum deterministic and stochastic approaches, the expertise of CT group in ab initio modeling of small molecular systems, and experimental results of nanostructures measures provided by collaborations.


The different aims of this project are:



  • Providing a better understanding of phenomena leading to significant modification of physical properties in nanostructures and nanocomposites, by modeling approaches combing continuum mechanics (deterministic and stochastic) and atomistic (ab initio) simulations
  • Modeling electro-chemo-mechanical coupling in nanosystems
  • Constructing theoretical and numerical tools for scale transition in atomistic systems to higher (continuum) scales: construction of surface/interface models, homogenization methods, nonlocal approaches…



[1] M.T. Hoang, J. Yvonnet, A. Mitrushchenkov, G. Chambaud, H.L. Duan, Size-dependent mechanical properties of axial and radial mixed AlN/GaN nanostructures, Nanotechnology, 26:115703, 2015. 


[2] J. Guilleminot, C. Soize, Itô SDE-based generator for a class of non-Gaussian vector-valued random fields in uncertainty quantification. SIAM Journal on Scientific Computing, Society for Industrial and Applied Mathematics, Methods and Algorithms for Scientific Computing, 36 (6), 2015. 


[3] Y. Cong, J. Yvonnet, H. Zahrouni, Simulation of instabilities in thin nanostructures by a perturbation approach, Computational Mechanics, 53(4):739-750, 2014. 


[4] J. Guilleminot, T. T. Le, C. Soize, Stochastic framework for modeling the linear apparent behavior of complex materials: application to random porous materials with interphases. Acta Mechanica Sinica, Springer Verlag (Germany), 29 (6), 2013. 


[5] M.-T. Hoang, J. Yvonnet, A.O. Mitrushchenkov, G. Chambaud, First-principles based multiscale model of piezoelectric nanowires with surface effects, Journal of Applied Physics, 113:014309, 2013. 


[6] J. Yvonnet, A.O. Mitrushchenkov, G. Chambaud, Q.-C. He, S.-T. Gu, Characterization of surface and nonlinear elasticity in wurtzite ZnO nanowires, Journal of Applied Physics, 111 - 124305, 2012. 


[7] J. Yvonnet, A.O. Mitrushchenkov, G. Chambaud, Q.-C. He, Finite element model of ionic nanowires with size-dependent mechanical properties determined by ab initio calculations, Computer Methods in Applied Mechanics and Engineering, 200 (5-8):614-625, 2011. 


[8] A.O. Mitrushchenkov, G. Chambaud, J. Yvonnet, Q.-C. He, Towards an elastic model of wurtzite AlN model, Nanotechnology, 21(25):255702, 2010.