Skip to Main content Skip to Navigation

Molecular and multiscale methods for the numerical simulation of materials

Abstract : We investigate in this thesis some molecular models and some multiscale methods for the numerical simulation of materials. The first part (chapters 2, 3 and 4) is devoted to an atomistic modelling. Statistical physics shows that the relevant quantities at the macroscopic scale are phase space averages. Molecular dynamics can be used to compute these averages. The time evolution of the system is simulated, that allows one to compute time averages along the trajectories of the system. Under the ergodic assumption, these averages converge in the long time limit to the phase space averages. We study here the convergence rate of the time averages, and provide a numerical analysis of several schemes. In a second part, we study some multiscale approaches. The chapter 6 is devoted to the numerical analysis of a method that couples an atomistic model with a continuum model: the computational domain is split into two subdomains, one described by a continuum model, the other one described by an atomistic model. In particular, we study the criterion that governs the choice, at each material point, of the model (discrete or continuous). In the chapter 7, we study the numerical homogenization of some polycrystal models, that describe matter at the micrometric scale.
Complete list of metadatas
Contributor : Frederic Legoll <>
Submitted on : Saturday, January 19, 2019 - 5:36:24 PM
Last modification on : Tuesday, December 8, 2020 - 10:20:38 AM


Files produced by the author(s)


  • HAL Id : tel-01986889, version 1


Frédéric Legoll. Molecular and multiscale methods for the numerical simulation of materials. Mathematics [math]. Université Paris 6 (UPMC), 2004. English. ⟨tel-01986889⟩



Record views


Files downloads