Related papers: Realistic inversion of diffraction data for an amo…
The ultra-long relaxation time of glass transition makes it difficult to construct atomic models of amorphous materials by conventional methods. We propose a novel method for building such atomic models using data assimilation method by…
We prepared thin layers of amorphous silicon by deposition of a liquid-phase polysilane precurser on glass substrate. Raman scattering provides evidence for residual tensile stress in the silicon, which is evaluated quantitatively. Under…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
This paper presents a novel approach for denoising Electron Backscatter Diffraction (EBSD) patterns using diffusion models. We propose a two-stage training process with a UNet-based architecture, incorporating an auxiliary regression head…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate…
Due to the high potential for abuse of GenAI systems, the task of detecting synthetic images has recently become of great interest to the research community. Unfortunately, existing image-space detectors quickly become obsolete as new…
In this paper, we offer large and realistic models of amorphous carbon spanning densities from 0.95 g/cm3 to 3.5 g/cm3 . The models are designed to agree as closely as possible with experimental diffraction data while simultaneously…
We present here a real-time analysis of diffraction images acquired at high frame-rate (925 Hz) and its application to macromolecular serial crystallography. The software uses a new signal separation algorithm, able to distinguish the…
Amorphous silicon (a-Si) is an important thermal-management material and also serves as an ideal playground for studying heat transport in strongly disordered materials. Theoretical prediction of the thermal conductivity of a-Si in a wide…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Denoising diffusion models have recently achieved remarkable success in image generation, capturing rich information about natural image statistics. This makes them highly promising for image reconstruction, where the goal is to recover a…
The Fourier inversion of phased coherent diffraction patterns offers images without the resolution and depth-of-focus limitations of lens-based tomographic systems. We report on our recent experimental images inverted using recent…
As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…
Diffusion models have emerged as powerful generative priors for high-dimensional inverse problems, yet learning them when only corrupted or noisy observations are available remains challenging. In this work, we propose a new method for…
Microstructure reconstruction, a major component of inverse computational materials engineering, is currently advancing at an unprecedented rate. While various training-based and training-free approaches are developed, the majority of…
In disordered materials under mechanical stress, the produced deformation can deviate from the affine one already in the elastic regime. The nonaffine contribution was observed and characterized in numerical simulations for various systems.…
Inverse problems arise in a multitude of applications, where the goal is to recover a clean signal from noisy and possibly (non)linear observations. The difficulty of a reconstruction problem depends on multiple factors, such as the ground…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
The structure of amorphous silicon (a-Si) has been studied for decades. The two main theories are based on a continuous random network and on a `paracrystalline' model, respectively -- the latter being defined as showing localized…