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This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
The continuum dislocation dynamics framework for mesoscale plasticity is intended to capture the dislocation density evolution and the deformation of crystals when subjected to mechanical loading. It does so by solving a set of transport…
The governing mechanistic behaviour of Directed Energy Deposition Additive Manufacturing (DED-AM) is revealed by a combined in situ and operando synchrotron X-ray imaging and diffraction study of a nickel-base superalloy, IN718. Using a…
Micro-plasticity theories and models are suitable to explain and predict mechanical response of devices on length scales where the influence of the carrier of plastic deformation - the dislocations - cannot be neglected or completely…
This work presents a novel global digital image correlation (DIC) method, based on a newly developed convolution finite element (C-FE) approximation. The convolution approximation can rely on the mesh of linear finite elements and enables…
The classical method of determining the atomic structure of complex molecules by analyzing diffraction patterns is currently undergoing drastic developments. Modern techniques for producing extremely bright and coherent X-ray lasers allow a…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Fluorescent molecules are versatile nanoscale emitters that enable detailed observations of biophysical processes with nanoscale resolution. Because they are well-approximated as electric dipoles, imaging systems can be designed to…
Many spectral CT applications require accurate material decomposition. Existing material decomposition algorithms are often susceptible to significant noise magnification or, in the case of one-step model-based approaches, hampered by slow…
Diffusion models have recently emerged as a powerful technique in image generation, especially for image super-resolution tasks. While 2D diffusion models significantly enhance the resolution of individual images, existing diffusion-based…
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometer-scale-thick face-centered cubic (fcc) copper films. Our results show that…
Dislocations are the main carriers of the permanent deformation of crystals. For simulations of engineering applications, continuum models where material microstructures are represented by continuous density distributions of dislocations…
Diffusion models have demonstrated significant potential in producing high-quality images in medical image translation to aid disease diagnosis, localization, and treatment. Nevertheless, current diffusion models have limited success in…
The box method discrete fracture model (Box-DFM) is an important finite volume-based discrete fracture model (DFM) to simulate flows in fractured porous media. In this paper, we investigate a simple but effective extension of the box method…
We reconstruct a 3D model of the surface of a material undergoing fatigue testing and experiencing cracking. Specifically we reconstruct the surface depth (out of plane intrusions and extrusions) and lateral (in-plane) motion from multiple…
Diffusion Magnetic Resonance Imaging (dMRI) is an imaging technique with exquisite sensitivity to the microstructural properties of heterogeneous media. The conventionally adopted acquisition schemes involving single pulsed field gradients…
X-ray diffraction is ideal for probing sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and…
Recently, a widely applicable system of hyperbolic partial differential equations has been derived that enables the deterministic computation of a full heterogeneous stress field from a measured deformation field, for example, from a strain…
While zero-shot diffusion-based compression methods have seen significant progress in recent years, they remain notoriously slow and computationally demanding. This paper presents an efficient zero-shot diffusion-based compression method…
Modern technology for producing extremely bright and coherent X-ray laser pulses provides the possibility to acquire a large number of diffraction patterns from individual biological nanoparticles, including proteins, viruses, and DNA.…