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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…
Constitutive modeling lies at the core of mechanics, allowing us to map strains onto stresses for a material in a given mechanical setting. Historically, researchers relied on phenomenological modeling where simple mathematical…
We present a multiscale simulation algorithm for amorphous materials, which we illustrate and validate in a canonical case of dense granular flow. Our algorithm is based on the recently proposed Spot Model, where particles in a dense random…
Molecular dynamics simulations are used to investigate strain localization in a model nanocrystalline metal. The atomic mechanisms of such catastrophic failure are first studied for two grain sizes of interest. Detailed analysis shows that…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
A mesoscopic model for shear plasticity of amorphous materials in two dimensions is introduced, and studied through numerical simulations in order to elucidate the macroscopic (large scale) mechanical behavior. Plastic deformation is…
Friction is one of the fundamental issues in physics, mechanics and material science with lots of practical applications. However, the understanding of macroscopic friction phenomena from microscopic aspect is still on the way. In this…
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…
In this study, we introduce a sensitivity analysis methodology for stochastic systems in chemistry, where dynamics are often governed by random processes. Our approach is based on gradient estimation via finite differences, averaging…
Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of…
Molecular dynamics (MD) simulations have become indispensable for exploring tribological deformation patterns at the atomic scale. However, transforming the resulting high-dimensional data into interpretable deformation pattern maps remains…
In this paper, we investigate some micromechanical aspects of elasto-plasticity in heterogeneous geomaterials. The aim is to upscale the elasto-plastic behavior for a representative volume of the material which is indeed a very challenging…
The multi-scale nature of architectured materials raises the need for advanced experimental methods suitable for the identification of their effective properties, especially when their size is finite and they undergo extreme deformations.…
Markov chains are fundamental models for stochastic dynamics, with applications in a wide range of areas such as population dynamics, queueing systems, reinforcement learning, and Monte Carlo methods. Estimating the transition matrix and…
Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…
Protein aggregation is an important field of investigation because it is closely related to the problem of neurodegenerative diseases, to the development of biomaterials, and to the growth of cellular structures such as cyto-skeleton.…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Data based materials science is the new promise to accelerate materials design. Especially in computational materials science, data generation can easily be automatized. Usually, the focus is on processing and evaluating the data to derive…
We develop an energy-landscape based elasto-plastic model to understand the behaviour of amorphous solids under uniform and cyclic shear. Amorphous solids are modeled as being composed of mesoscopic sub-volumes, each of which may occupy…