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Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…
The Projected Gradient Descent (PGD) algorithm is a widely used and efficient first-order method for solving constrained optimization problems due to its simplicity and scalability in large design spaces. Building on recent advancements in…
Coarse grid projection (CGP) methodology is a novel multigrid method for systems involving decoupled nonlinear evolution equations and linear elliptic Poisson equations. The nonlinear equations are solved on a fine grid and the linear…
To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations based on density functional theory (DFT) to predict the…
This paper develops a density deconvolution estimator that assumes the density of interest is a member of the generalized skew-symmetric (GSS) family of distributions. Estimation occurs in two parts: a skewing function, as well as location…
Transient stability simulation of a large-scale and interconnected electric power system involves solving a large set of differential algebraic equations (DAEs) at every simulation time-step. With the ever-growing size and complexity of…
Deformation gradient tensor fields are reconstructed in three dimensions (mapping all 9 tensor components) using synthetic Dark-Field X-ray Microscopy data. Owing to the unique properties of the microscope, our results imply that the…
We propose a generalized multiscale finite element method (GMsFEM) based on clustering algorithm to study the elliptic PDEs with random coefficients in the multi-query setting. Our method consists of offline and online stages. In the…
We have developed an image-based convolutional neural network (CNN) that is applicable for quantitative time-resolved measurements of the fragmentation behavior of opaque brittle materials using ultra-high speed optical imaging. This model…
A recently proposed generalised continuum theory of curved dislocations describes the spatial and temporal evolution of statistically stored and geometrically necessary dislocation densities as well as the curvature. The dynamics follow…
Predicting the local dynamics of supercooled liquids based purely on local structure is a key challenge in our quest for understanding glassy materials. Recent years have seen an explosion of methods for making such a prediction, often via…
Digital fringe projection (DFP) enables micrometer-level 3D reconstruction, yet extending it to large-scale mapping remains challenging because six-degree-of-freedom pose estimation often cannot match the reconstruction's precision.…
Ordinary differential equations (ODEs) are widely used to describe the time evolution of natural phenomena across various scientific fields. Estimating the parameters of these systems from data is a challenging task, particularly when…
In this paper, we propose and analyze a fully discrete finite element projection method for the magnetohydrodynamic (MHD) equations. A modified Crank--Nicolson method and the Galerkin finite element method are used to discretize the model…
This paper addresses the deconvolution problem of estimating a square-integrable probability density from observations contaminated with additive measurement errors having a known density. The estimator begins with a density estimate of the…
Recent advances in deep learning generative models (GMs) have created high capabilities in accessing and assessing complex high-dimensional data, allowing superior efficiency in navigating vast material configuration space in search of…
A novel general purpose Finite Element framework is presented to study small-scale metal plasticity. A distinct feature of the adopted distortion gradient plasticity formulation, with respect to strain gradient plasticity theories, is the…
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…
This work presents a Euler-Bernoulli beam finite element (FE) model to study the interlayer interaction mechanics of graphene nanoribbon (GNR) over a graphene substrate. The FE model is calibrated using molecular dynamics (MD) simulations…
A Phenomenological Mesoscopic Field Dislocation Mechanics (PMFDM) model is developed, extending continuum plasticity theory for studying initial-boundary value problems of small-scale plasticity. PMFDM results from an elementary space-time…