Related papers: The influence of hydrogen core force shielding on …
We determined the metal/silicate partition coefficients of hydrogen and carbon, DH and DC, simultaneously under typical conditions of Earth's core formation. Experiments demonstrate that both DH and DC diminish in the presence of carbon and…
We derive an expression of the core traction contribution to the dislocation elastic energy within linear anisotropic elasticity theory using the sextic formalism. With this contribution, the elastic energy is a state variable consistent…
We report an ab initio calculation of the shielding of the nuclear magnetic moment by the bound electron in hydrogen-like ions. This investigation takes into account several effects that have not been calculated before (electron…
To reduce the emission of greenhouse gases by the steel industry, particularly for ironmaking, the production of DRI (Direct Reduced Iron) using hydrogen as the reducing gas instead of carbon monoxide is being considered. In this context,…
We calculate the difference of the ionization energies of a core-electron of a surface alloy, i.e., a B-atom in a A_(1-x) B_x overlayer on a fcc-B(001)-substrate, and a core-electron of the clean fcc-B(001) surface using…
The hydrogen mean force from experimental neutron Compton profiles is derived using deep inelastic neutron scattering on amorphous and polycrystalline ice. The formalism of mean force is extended to probe its sensitivity to anharmonicity in…
It is shown that in core-radius cutoff regularized simplified elasticity (where the elastic energy depends quadratically on the full displacement gradient rather than its symmetrized version), the force on a dislocation curve by the…
Employing density-functional theory (DFT) calculations, the generalized-stacking-fault energy (GSFE) curves along two crystallographic slips, glide and shuffle, for both pristine graphene and impurity of boron (B) or nitrogen (N) doped…
Energy efficiency is motivating the search for new high-temperature metals. Some new body-centered-cubic random multicomponent "high entropy alloys (HEAs)" based on refractory elements (Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr) possess exceptional…
Reactions on surfaces play an important role in many technological applications. Since these processes are often rather complex, one tries to understand single steps of these complicated reactions by investigating simpler system. In…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
Molecular dynamics simulations were performed to understand the role of twin boundaries on deformation behaviour of body-centred cubic (BCC) iron (Fe) nanopillars. The twin boundaries varying from one to five providing twin boundary spacing…
Dislocation core properties of tin (\beta-Sn) were investigated using the semi-discrete variational Peierls-Nabarro model (SVPN). The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a…
In crystalline materials, the creation and modulation of dislocations are often associated with plastic deformation and energy dissipation. Here we report a study on the energy dissipation of a trilayer graphene ribbon resonator. The…
Modeling dislocations is an inherently multiscale problem as one needs to simultaneously describe the high stress fields near the dislocation cores, which depend on atomistic length scales, and a surface boundary value problem which depends…
Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, posing significant challenges in processing and major concerns for damage tolerance. The brittleness is largely dictated by the screw dislocation core; the…
It was experimentally confirmed that if steel cyclic stress reduces to less than tensile yield stress values, i.e. in case of high-cycle fatigue, the mechanism of fracture changes from dislocation to vacancy one. This conclusion was based…
High-entropy alloys (HEA) form solid solutions with large chemical disorder and excellent mechanical properties. We investigate the origin of HEA strengthening in face-centered cubic (FCC) single-phase HEAs through molecular dynamics…
We investigate black-body induced energy shifts for low-lying levels of atomic systems, with a special emphasis on transitions used in current and planned high-precision experiments on atomic hydrogen and ionized helium. Fine-structure and…
Interpretation of thermal hardening phenomenon at high strain rate has recently become a critical problem in shock wave physics. In this letter, this problem is addressed from a viewpoint of dislocation generation, and a novel conclusion is…