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We present VelCrys, a web-based interactive tool, that allows to perform further post-processing of the elastic tensor in order to compute and plot the group velocity of the acoustic waves for any crystal symmetry. We also implemented the…
The heterogeneous micromechanical properties of biological tissues have profound implications across diverse medical and engineering domains. However, identifying full-field heterogeneous elastic properties of soft materials using…
In this paper, we predict the effect of texture on the anisotropy in plastic properties of polycrystalline metallic sheets. The constituent grain behavior is modelled using the new single crystal yield criterion developed by Cazacu, Revil,…
Despite the rapidly evolving field of computational electromagnetics, few open-source tools have managed to tackle the problem of automatic mesh generation for properly discretizing the problem of interest into a finite set of elements…
Efficient methods for generating samples of wave packet trajectories are needed to build machine learning models for quantum dynamics. However, simulating such data by direct integration of the time-dependent Schrodinger equation can be…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
Ultrasound shear wave elasticity imaging is a valuable tool for quantifying the elastic properties of tissue. Typically, the shear wave velocity is derived and mapped to an elasticity value, which neglects information such as the shape of…
The propagation of acoustic or elastic waves in artificial crystals, including the case of phononic and sonic crystals, is inherently anisotropic. As is known from the theory of periodic composites, anisotropy is directly dictated by the…
Convolutional gridding is a processor-intensive step in interferometric imaging. While it is possible to use graphics processing units (GPUs) to accelerate this operation, existing methods use only a fraction of the available flops. We…
Forward wavefield simulation is an important step in Full Waveform Inversion systems. Fast simulations are instrumental to get inversion result in reasonable time frames. Most of research and software aims towards utilizing costly computer…
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…
This work aims to describe a mathematical model and a numerical method to simulate a thin anisotropic composite membrane moving and deforming in 3D space under a dynamic load of an arbitrary time and space profile. The model and the method…
Calibrating and verifying crystal plasticity material models is a significant challenge, particularly for materials with a number of potential slip and twin systems. Here we use digital image correlation on coarse-grained $\alpha$-uranium…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…
Implicit time integration is key to robustly simulating stiff materials and large deformations, but its performance is often dominated by repeatedly solving large linear systems. Adaptive coarsening can reduce this cost by concentrating…
In this paper, we aim to introduce a new perspective when comparing highly parallelized algorithms on GPU: the energy consumption of the GPU. We give an analysis of the performance of linear algebra operations, including addition of…
This article presents a depth-first search (DFS)-based algorithm for evaluating sensitivity gradients in the topology optimization of soft materials exhibiting complex deformation behavior. The algorithm is formulated using a time-dependent…
The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…