相关论文: Predicting elastic and plastic properties of small…
We develop a polycrystal graph neural network (PGNN) model for predicting the effective properties of polycrystalline materials, using the Li7La3Zr2O12 ceramic as an example. A large-scale dataset with >5000 different three-dimensional…
We have carried out a quantitative analysis of the chain packing in polymeric melts using molecular dynamics simulations. The analysis involves constructing Voronoi tessellations in the equilibrated configurations of the polymeric melts. In…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
Finite Element simulations of rubbers and biological soft tissue usually assume that the material being deformed is slightly compressible. It is shown here that in shearing deformations the corresponding normal stress distribution can…
The nature of yield in amorphous materials under stress has yet to be fully elucidated. In particular, understanding how microscopic rearrangement gives rise to macroscopic structural and rheological signatures in disordered systems is…
We study a multi-body finite element model of a packing of hydrogel particles using the Flory-Rehner constitutive law to model the deformation of the swollen polymer network. We show that while the dependence of the pressure, $\Pi$, on the…
Synchrotron Laue microdiffraction and Digital Image Correlation measurements were coupled to track the elastic strain field (or stress field) and the total strain field near a general grain boundary in a bent bicrystal. A 316L stainless…
Granular materials often present correlations between particle size and shape due to their geological formation and mechanisms of weathering and fragmentation. It is known that particle shape strongly affects shear strength. However, the…
Multiscale computational modelling is challenging due to the high computational cost of direct numerical simulation by finite elements. To address this issue, concurrent multiscale methods use the solution of cheaper macroscale surrogates…
When short-range attractions are combined with long-range repulsions in colloidal particle systems, complex microphases can emerge. Here, we study a system of isotropic particles which can form lamellar structures or a disordered fluid…
Predicting volume swelling of structural materials in nuclear reactors under high-dose neutron irradiations based on existing low-dose experiments or irradiation data with high-dose-rate energetic particles has been a long-standing…
Understanding the yielding of glass-forming systems upon shearing is notoriously difficult since it is a strong non-equilibrium effect. Here we show that the concept of the potential energy landscape (PEL), developed for the quiescent…
Critically elastic materials - those that are rigid with a single state of self-stress - can be generated from parent systems with two states of self-stress by the removal of one of many constraints. We show that the elastic moduli of the…
We report results of non-equilibrium molecular dynamics simulations of a one-component glassy system under the influence of a shear flow, with the aim of investigating shear induced ordering of this system. In spite of the very low…
We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural networks are trained on data generated by…
We develop and extend a method presented in [S. Patinet, D. Vandembroucq, and M. L. Falk, Phys. Rev. Lett., 117, 045501 (2016)] to compute the local yield stresses at the atomic scale in model two-dimensional Lennard-Jones glasses produced…
The formation and subsequent growth of structural defects in an irradiated material can strongly influence the material's performance in technological and industrial applications. Predicting how the growth of defects affects material…
A data-driven framework was used to predict the macroscopic mechanical behavior of dense packings of polydisperse granular materials. The Discrete Element Method, DEM, was used to generate 92,378 sphere packings that covered many different…
The behavior of shear-oscillated amorphous materials is studied using a coarse-grained model. Samples are prepared at different degrees of annealing and then subject to athermal and quasistatic oscillatory deformations at various fixed…
We investigate the interplay between pre-stress and mechanical properties in random elastic networks. To do this in a controlled fashion, we introduce an algorithm for creating random freestanding frames that support exactly one state of…