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The thermally activated motion of dislocations across fields of obstacles distributed at random and in a correlated manner, in separate models, is studied by means of computer simulations. The strain rate sensitivity and strength are…

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…

Plastic flow in body-centered cubic (BCC) metals and dilute/concentrated alloys is governed by the motion of <111> screw dislocations, whose glide is often impeded by cross-kinks (jogs). While existing strengthening models typically treat…

The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…

The influence of hydrogen on the structural evolutions of an Al-Mg-Si alloy during natural and artificial ageing was investigated experimentally. The aim of the study was a better understanding of interactions between hydrogen and…

Core-shell electrode particle designs offer a route to improved lithium-ion battery performance. However, they are susceptible to mechanical damage such as fracture and debonding, which can significantly reduce their lifetime. Using a…

Strain rate sensitivity is a key feature of material deformation, whose importance is growing both because miniaturized components experience higher effective rates and because small scale simulations increasingly probe such conditions. As…

Hydrogen is a promising candidate for the light element in terrestrial planetary cores. Its incorporation into iron causes significant volume expansion, leading to a substantial density deficit. Although extensive studies have been…

We study the effect of Stacking Fault Energy (SFE) on the deformation behaviour of copper and copper-aluminium alloys using Molecular Dynamics (MD) simulation. We find that both yield stress and the magnitude of stress drop at yield…

The thermodynamic dislocation theory developed for non-uniform plastic deformations is used here to simulate the stress-strain curves for crystals subjected to anti-plane shear-controlled load reversal. We show that the presence of the…

We study the frictional behavior of both elastic and viscoelastic thin coatings bonded to a seemingly rigid substrate and sliding against a rough profile in the presence of Coulomb friction at the interface. The aim is to explore the effect…

The reduction of iron ore with carbon-carriers is one of the largest sources of greenhouse gas emissions in the industry, motivating global activities to replace the coke-based blast furnace reduction by hydrogen-based direct reduction…

We incorporate hydrodynamic interactions in a structure-based model of ubiquitin and demonstrate that the hydrodynamic coupling may reduce the peak force when stretching the protein at constant speed, especially at larger speeds.…

Precipitation strengthening is one of the most effective methods to design alloys with the desired combination of strength and ductility. The main mechanism of strengthening is generally known to be the interaction between dislocations and…

We theoretically investigate the role of the dielectric mismatch between materials on the energy levels and recombination energies of a core-shell nanowire. Our results demonstrate that when the dielectric constant of the core material is…

Dislocation slip is a general deformation mode and governs the strength of metals. Via discrete dislocation dynamics and molecular dynamics simulations, we investigate the strain rate and dislocation density dependence of the strength of…

The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a double-well potential, ultimately occupying the midpoint…

Strain hardening is a key feature observed in many rocks deformed in the so-called ``semi-brittle'' regime, where both crystal plastic and brittle deformation mechanisms operate. Dislocation storage has long been recognised as a major…

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 segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…