A multiscale multisurface constitutive model for the thermo-plastic behavior of polyethylene

We present a multiscale model bridging length and time scales from molecular to continuum levels with the objective of predicting the yield behavior of amorphous glassy polyethylene (PE). Constitutive pa- rameters are obtained from molecular dynamics (MD) simulations, decreasing the requirement for ad- hoc experiments. Consequently, we achieve: (1) the identification of multisurface yield functions; (2) the high strain rate involved in MD simulations is upscaled to continuum via quasi-static simulations. Validation demonstrates that the entire multisurface yield functions can be scaled to quasi-static rates where the yield stresses are possibly predicted by a proposed scaling law; (3) a hierarchical multiscale model is constructed to predict temperature and strain rate dependent yield strength of the PE.

A staggered approach for the coupling of Cahn–Hilliard type diffusion and finite strain elasticity

We develop an algorithm and computational implementation for simulation of problems that combine Cahn–Hilliard type diffusion with finite strain elasticity. We have in mind applications such as the electro-chemo- mechanics of lithium ion (Li-ion) batteries. We concentrate on basic computational aspects. A staggered algorithm is pro- posed for the coupled multi-field model. For the diffusion problem, the fourth order differential equation is replaced by a system of second order equations to deal with the issue of the regularity required for the approximation spaces. Low order finite elements are used for discretization in space of the involved fields (displacement, concentration, nonlocal concentration). Three (both 2D and 3D) extensively worked numerical examples show the capabilities of our approach for the representation of (i) phase separation, (ii) the effect of concentration in deformation and stress, (iii) the effect of Electronic supplementary material The online version of this article (doi:10.1007/s00466-015-1235-1) contains supplementary material, which is available to authorized users. B P. Areias pmaa@uevora.pt 1 Department of Physics, University of Évora, Colégio Luís António Verney, Rua Romão Ramalho, 59, 7002-554 Évora, Portugal 2 ICIST, Lisbon, Portugal 3 School of Engineering, Universidad de Cuenca, Av. 12 de Abril s/n. 01-01-168, Cuenca, Ecuador 4 Institute of Structural Mechanics, Bauhaus-University Weimar, Marienstraße 15, 99423 Weimar, Germany strain in concentration, and (iv) lithiation. We analyze con- vergence with respect to spatial and time discretization and found that very good results are achievable using both a stag- gered scheme and approximated strain interpolation.