Related papers: Predicting neutron experiments from first principl…
Neutrons and x-rays are coherent probes, and their coherent properties are used in scattering experiments. Only coherent scattering probes can elucidate collective molecular motions. While phonons in crystals were studied for half a century…
Accelerated design of novel hard coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and training machine learning models against the databases. In this work, we present…
A general machine learning architecture is introduced that uses wavelet scattering coefficients of an inputted three dimensional signal as features. Solid harmonic wavelet scattering transforms of three dimensional signals were previously…
The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of…
Structure determination workloads in neutron diffractometry are computationally expensive and routinely require several hours to many days to determine the structure of a material from its neutron diffraction patterns. The potential for…
(Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of devices due to its time-intensive…
Small-angle neutron scattering (SANS) is a powerful technique for probing the nanoscale structure of materials. However, the fundamental limitations of neutron flux pose significant challenges for rapid, high-fidelity data acquisition…
In this study, a mathematical model of neutron moderation is developed that accounts for the temperature of the fissile medium and the contribution of inelastic neutron scattering on heavy nuclei of uranium 238 in reactor cores. Within the…
Neutron and x-ray scattering experiments traditionally rely upon histogrammed data sets, which are analysed using least-squares curve fitting of multiple probability distribution components to quantify separately the various scientific…
In this document drafted by the Neutrino Scattering Theory Experiment Collaboration (NuSTEC), we provide input on the synergies between theoretical and experimental efforts that can provide critical input to the prediction accuracy needed…
Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…
This study outlines a numerical methodology aimed at rectifying the neutron scattering cross-sections of fundamental elements across a range of low neutron energies typically employed in general neutron scattering experiments. By using the…
The NCrystal library provides a range of models for simulation of both elastic and inelastic scattering of thermal neutrons in a range of material structures. This article presents the available models for elastic scattering, and includes…
For the first time an analytic expression was obtained for the inelastic neutron scattering law with an isotropic neutron source within the gas model, considering moderating medium temperature as a parameter. The inelastic scattering law is…
The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…
Small-angle X-ray or neutron scattering (SAXS/SANS/SAS) is widely used to obtain structural information on biomolecules or soft-matter complexes in solution. Deriving a molecular interpretation of the scattering signals requires methods for…
Machine learning has been increasingly applied in climate modeling on system emulation acceleration, data-driven parameter inference, forecasting, and knowledge discovery, addressing challenges such as physical consistency, multi-scale…
Informatics-driven approaches, such as machine learning and sequential experimental design, have shown the potential to drastically impact next-generation materials discovery and design. In this perspective, we present a few guiding…
Adoption of renewable energy is essential to address the challenge of climate change, but that necessitates energy storage technologies. Lithium-ion batteries, the most ubiquitous solution, are insufficient for large-scale applications, so…
Incoherent neutron scattering experiments are simulated for simple dynamic models: a glass (with a smooth distribution of harmonic vibrations) and a viscous liquid (described by schematic mode-coupling equations). In most situations…