相关论文: Computational workflow for investigating hydrogen …
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…
Hydrogen embrittlement (HE) poses a significant challenge in the mechanical integrity of iron and its alloys. This study explores the influence of hydrogen atoms on two distinct grain boundaries (GBs), $\Sigma37$ and $\Sigma3$, in…
We investigate the influence of microstructural traps on hydrogen diffusion and embrittlement in the presence of cyclic loads. A mechanistic, multi-trap model for hydrogen transport is developed, implemented into a finite element framework,…
Atomic diffusion in solids is an important process in various phenomena. However, atomistic simulations of diffusion processes are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of…
Oxyhydrides have drawn attention because of their fast ion conductivity and strong reducing properties. Recently, hydride ion migration in SrTiO$_{3-x}$H$_{x}$ oxyhydride crystals has been investigated, showing that hydride ion migration is…
The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…
Understanding hydrogen diffusion is critical for improving the reliability and performance of oxide thin-film transistors (TFTs), where hydrogen plays a key role in carrier modulation and bias instability. In this work, we investigate…
Data-driven artificial intelligence (AI) approaches are fundamentally transforming the discovery of new materials. Despite the unprecedented availability of materials data in the scientific literature, much of this information remains…
The dipole force components in nano-sized metal hydrides are quantitatively determined with curvature and x-ray diffraction measurements. Ab-initio density functional theory is used to calculate the dipole components and the symmetry of the…
Hydrogen embrittlement can result in a sudden failure in metallic materials, which is particularly harmful in industrially relevant alloys, such as steels. A more comprehensive understanding of hydrogen interactions with microstructural…
Understanding the long-term transport of hydrogen isotopes in plasma-facing materials, such as tungsten, is critical for the steady-state operation of magnetic confinement fusion reactors. However, dynamically updating the transition…
There is a need for numerical models capable of predicting local accumulation of hydrogen near stress concentrators and crack tips to prevent and mitigate hydrogen assisted fracture in steels. The experimental characterisation of trapping…
Exploring new perspectives for green technologies is one of the challenges of the third millennium, in which the need for non-polluting and renewable powering has become primary. In this context, the use of hydrogen as a fuel is promising,…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
We experimentally explore pressure-driven flow of water and n-hexane across nanoporous silica (Vycor glass monoliths with 7 or 10 nm pore diameters, respectively) as a function of temperature and surface functionalization (native and…
Particles confined to a single file, in a narrow quasi-one dimensional channel, exhibit a dynamic crossover from single file diffusion to Fickian diffusion as the channel radius increases and the particles can begin to pass each other. The…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…
We present a generalised framework for resolving the electrochemistry-diffusion interface and modelling hydrogen transport near a crack tip. The adsorption and absorption kinetics are captured by means of Neumann-type generalised boundary…
Nuclear material deposited in equipment, transfer lines, and ventilation systems of a processing facility is usually referred to as holdup. In this work, we propose to use an array of detectors co-axial to the inspected pipe to measure the…
We compute profile likelihoods for a stochastic model of diffusive transport motivated by experimental observations of heat conduction in layered skin tissues. This process is modelled as a random walk in a layered one-dimensional material,…