Related papers: The effect of Hydrogen atom on the Screw Dislocati…
A model has been developed which simulates the deformation of single crystal austenitic stainless steels and cap-tures the effects of hydrogen on stress corrosion cracking. The model is based on the crystal plasticity theory which relates…
Ab initio calculations in bcc iron show that a <111> screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The…
The interaction between hydrogen atoms and carbon nanoparticles is a fundamental process governing the properties of carbonaceous materials in environments ranging from combustion systems to the interstellar medium. This study investigates…
The interaction of edge dislocation with helium-implantation-induced defects in tungsten is investigated using molecular dynamics. Following prior investigations, we consider defects with two helium ions in a vacancy with a…
Hydrogen uptake into body-centered cubic (bcc) iron as a root cause for subsequent hydrogen embrittlement, is initiated at the surface. In this paper, we quantify how readily H diffuses from the surface into the bulk. We consider a set of…
We investigate the influence of a screw dislocation, characterized by the dislocation parameter, on the optical response of a parabolic GaAs cylindrical quantum wire under the combined effects of temperature, hydrostatic pressure, and the…
Plasticity in hexagonal close packed (HCP) metals and alloys such as Titanium (Ti) and Zirconium (Zr) is carried out by the motion of $\langle a \rangle$ dislocations. Above room temperature, in situ transmission electron microscopy…
The atomic structure of nanomaterials is often studied using transmission electron microscopy. In addition to image formation, the energetic electrons may also cause damage while impinging on the sample. In a good conductor such as graphene…
Pinning interaction between a screw dislocation and a void in fcc copper is investigated by means of molecular dynamics simulation. A screw dislocation bows out to undergo depinning on the original glide plane at low temperatures, where the…
Plastic deformation, at all strain rates, is accommodated by the collective motion of crystalline defects known as dislocations. Here, we extend an analysis for the energetic stability of a straight dislocation, the so-called line tension…
We report the first ab initio density-functional study of <111> screw dislocations cores in the bcc transition metals Mo and Ta. Our results suggest a new picture of bcc plasticity with symmetric and compact dislocation cores, contrary to…
An approximate equation of motion is proposed for screw and edge dislocations, which accounts for retardation and for relativistic effects in the subsonic range. Good quantitative agreement is found, in accelerated or in decelerated…
We give an algebraic description of screw dislocations in a crystal, especially simple cubic (SC) and body centered cubic (BCC) crystals, using free abelian groups and fibering structures. We also show that the strain energy of a screw…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
We use a discrete dislocation dynamics (DDD) approach to study the motion of a dislocation under strong stochastic forces that may cause bending and roughening of the dislocation line on scales that are comparable to the dislocation core…
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…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
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 hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…