相关论文: The influence of hydrogen core force shielding on …
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…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
Dislocations are topological defects known to be crucial in the onset of plasticity and in many properties of crystals. Classical Elasticity still fails to fully explain their dynamics under extreme conditions of high strain gradients and…
The shielding of the nuclear magnetic moment by the bound electron in hydrogen-like ions is calculated ab initio with inclusion of relativistic, nuclear, and quantum electrodynamics (QED) effects. The QED correction is evaluated to all…
Understanding the mechanisms of plasticity in structural steels is essential for the operation of next-generation fusion reactors. Elemental composition, particularly the amount of Cr present, and irradiation can have separate and…
We use ab initio density functional calculations to study hydrogen-induced disintegration of single- and multi-wall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded…
An effective potential approach in combination with the molecular dynamics (MD) method was used to study the effect of the ionic core on the transport properties of ions in the warm dense matter regime. As an example, we considered shocked…
The shear-jamming of dense suspensions can be strongly affected by molecular-scale interactions between particles, e.g. by chemically controlling their propensity for hydrogen bonding. However, hydrogen bonding not only enhances…
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,…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
Stress-driven segregation at dislocations can lead to structural transitions between different linear complexion states. In this work, we examine how platelet array linear complexions influence dislocation motion and quantify the associated…
We investigate hydrogen (H) and mono and divacancy-hydrogen complexes (VH$_x$ and V$_2$H$_x$) diffusion in body-centered-cubic (BCC) iron using the kinetic Activation-Relaxation Technique (k-ART), an off-lattice kinetic Monte Carlo approach…
The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…
The mechanism of cold- and pressure-denaturation are matter of debate. Some models propose that when denaturation occurs more hydrogen bonds between the molecules of hydration water are formed. Other models identify the cause in the density…
Hydrogen absorption significantly alters the mechanical properties of steel. However, absorbed hydrogen also influences its electronic and magneto-structural properties, helping to interpret how hydrogen is incorporated. This study…
The experimental observation of hadrons correlated back-to-back with a (semi-)hard trigger in heavy ion collisions has revealed a splitting of the away side correlation structure in a low to intermediate transverse momentum (P_T) regime.…
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…
Thermomigration is the driving force for hydrogen transport due to a temperature gradient. It can compete with hydrogen transport induced by stress gradients. While stress-driven hydrogen migration is well established, thermomigration…
In traditional body-centered cubic (bcc) metals, the core properties of screw dislocations play a critical role in plastic deformation at low temperatures. Recently, much attention has been focused on refractory high-entropy alloys (RHEAs),…
Metals with fcc structure may exhibit deformation twinning under specific conditions, which is an interesting but somewhat elusive aspect of their deformation behavior. It is well acknowledged that the phenomenon occurs through the…