Related papers: First-principles study of hydrogen diffusion in po…
Green hydrogen is likely to play a major role in decarbonising the aviation industry. It is crucial to understand the effects of microstructure on hydrogen redistribution, which may be implicated in the embrittlement of candidate fuel…
The electrochemical permeation test is one of the most used methods for characterising hydrogen diffusion in metals. The flux of hydrogen atoms registered in the oxidation cell might be fitted to obtain apparent diffusivities. The magnitude…
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,…
First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…
We report a new approach to achieve growth of highly crystalline nickel nanoparticles over an extended range of sizes (up to 100 nm in diameter) and time scales (up to several hours) by diffusional transport of constituent atoms. The…
Hydrogen threatens the structural integrity of metals and thus predicting hydrogen-material interactions is key to unlocking the role of hydrogen in the energy transition. Quantifying the interplay between material deformation and hydrogen…
The United States Department of Energy (DOE) has set ambitious targets for hydrogen storage materials for onboard light-duty cars which are to be achieved by 2027. One of the major problems in solid hydrogen storage materials is the…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
We present a combined phase field and cohesive zone formulation for hydrogen embrittlement that resolves the polycrystalline microstructure of metals. Unlike previous studies, our deformation-diffusion-fracture modelling framework accounts…
Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
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…
Understanding energy transport in semiconductors is critical for design of electronic and optoelectronic devices. Semiconductor material properties such as charge carrier mobility or diffusion length are commonly measured in bulk crystals…
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…
The encounter of diffusing entities underlies a wide range of natural phenomena. The dynamics of these first-passage dynamics are strongly influenced by confining geometries. Confinement modifies microscopic diffusion through conservative…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
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…
The diffusive transport of biased Brownian particles in a two-dimensional symmetric channel is investigated numerically considering both the no-flow and the reflection boundary conditions at the channel boundaries. Here, the geometrical…
This paper presents a modeling framework---mathematical model and computational framework---to study the response of a plastic material due to the presence and transport of a chemical species in the host material. Such a modeling framework…
Transport of nanoscale objects in complex, structured environments plays a key role in a wide range of processes, from biomolecular dynamics in extracellular spaces to transport in porous materials such as filters and catalysts. While…