Related papers: Parameter-free quantitative simulation of high dos…
Muon Scattering Tomography (MST) has been shown to be a powerful technique for the non-invasive imaging of high-shielded objects. We present here the application of the MST technique to investigate two types of nuclear waste packages, a…
Cadmium sulfide is a valuable material for solar cells, photovoltaic, and radiation detectors. It is thus important to evaluate the material damage mechanisms and damage threshold in response to irradiation. Here, we simulate the ultrafast…
Synthesizing realistic microstructure images conditioned on processing parameters is crucial for understanding process-structure relationships in materials design. However, this task remains challenging due to limited training micrographs…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Transition state search and kinetics calculations are…
Potentials that could accurately describe the irradiation damage processes are highly desired to figure out the atomic-level response of various newly-discovered materials under irradiation environments. In this work, we introduce a…
Nuclear fusion devices are constantly under the threat of malfunctions coming from the damages of plasma-facing materials due to being affected by thermal heat loads. The frequent heat loads during some transient events in large-scale…
Accurately quantifying the transmutation rate of tungsten (W) under neutron irradiation is a necessary requirement in the assessment of its performance as an armour material in a fusion power plant. The usual approach of calculating average…
Soft materials capable of large inelastic deformation play an essential role in high-performance nacre-inspired architectured materials with a combination of stiffness, strength and toughness. The rigid "building blocks" made from glass or…
During disruptions in fusion-grade tokamaks like ITER, large electric fields are induced following the thermal quench (TQ) period which can generate a substantial amount of Runaway Electrons (REs) that can carry up to 10 MA current with…
Hyperelastic material characterization is crucial for understanding the behavior of soft materials -- such as tissues, rubbers, hydrogels, and polymers -- under quasi-static loading before failure. Traditional methods typically rely on…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
The behavior of nuclear matter is studied at low densities and temperatures using classical molecular dynamics with three different sets of potentials with different compressibility. Nuclear matter is found to arrange in crystalline…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
Retention of plasma-implanted D is studied in W targets damaged by a Cu ion beam at up to 0.2 dpa with sample temperatures between 300 K and 1200 K. At a D plasma ion fluence of $10^{24}/m^2$ on samples damaged to 0.2 dpa at 300 K, the…
To leverage advancements in machine learning for metallic materials design and property prediction, it is crucial to develop a data-reduced representation of metal microstructures that surpasses the limitations of current physics-based…
JOREK 3D non-linear MagnetoHydroDynamic (MHD) simulations of pure Deuterium Shattered Pellet Injection in ITER are presented. It is shown that such a scheme could allow diluting the plasma by more than a factor 10 without immediately…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
One key challenge for efficiency and safety in fusion devices is the retention of tritium (T) in plasma-facing components. Tritium retention generates radioactive concerns and decreases the amount of fuel available to generate power. Hence,…