Related papers: Predictive Model of Hydrogen Trapping and Bubbling…
Knowledge on structures and energetics of nanovoids is fundamental to understand defect evolution in metals. Yet there remain no reliable methods able to determine essential structural details or to provide accurate assessment of energetics…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…
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…
High-strength steel is a structural metal crucial for load-bearing components yet is known to be highly susceptible to hydrogen embrittlement (HE). Vanadium (V) and niobium (Nb) containing precipitated carbides introduce strong hydrogen…
The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with…
The hydrogen trapping behaviour of metallic alloys is generally characterised using Thermal Desorption Spectroscopy (TDS). However, as an indirect method, extracting key parameters (trap binding energies and densities) remains a significant…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
Low-energy hydrogen irradiation is known to induce bubble formation in tungsten, while its atomistic mechanisms remain little understood. Using first-principles calculations and statistical models, we studied the self-clustering behavior of…
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,…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…
Understanding the structures and energetics of nanovoid-solute complexes is essential for elucidating the coupled evolution of defects in metals. Yet their vast and complex configurational space poses a major challenge to conventional…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
From microactuators to biological tissues, non-porous materials with the ability to strongly expand when in contact with a solvent are ubiquitous. Consequently, the swelling of polymer systems such as hydrogel has received recently much…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
Hydrogen bonding is modeled in terms of virtual exchange of protons between water molecules. A simple lattice model is analyzed, using ideas and techniques from the theory of correlated electrons in metals. Reasonable parameters reproduce…
The response of underwater structures to a near-field explosion is coupled with the dynamics of the explosion bubble and the surrounding water. This multiphase fluid-structure interaction process is investigated using a model problem that…
Hydrogen embrittlement of metals and alloys, particularly steels, has been an important scientific and engineering challenge in the Oil and Gas industry for many years. It impacts the integrity and performance of a wide range of structures…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic…