Related papers: The effect of Hydrogen atom on the Screw Dislocati…
Migration of hydrogen and hydride formation under thermal gradient leads to hydrogen redistribution in certain metals. These metals include zirconium, titanium, hafnium and their alloys with tendency to form hydrides. A computational method…
Atomic displacements of hydrated proteins are dominated by phonon vibrations at low temperatures and by dissipative large-amplitude motions at high temperatures. A crossover between the two regimes is known as a dynamical transition. Recent…
We investigate the nonuniform motion of a straight screw dislocation in infinite media in the framework of the translational gauge theory of dislocations. The equations of motion are derived for an arbitrary moving screw dislocation. The…
We study the ionization process involving antiproton and hydrogen in the energy range between 0.1 keV to 500 keV, using single center close coupling approximation. We construct the scattering wave function using B-spline bases. The results…
The cross-slip process of a screw $<$a$>$ dislocation from the basal to the prismatic plane in magnesium was studied using the density functional theory and the molecular dynamics calculations. An atomistic method for calculating the total…
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…
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
Plastic deformation is mediated by the creation and movement of dislocations, and at high stress the latter is dominated by dislocation drag from phonon wind. By simulating a 1-D shock impact problem we analyze the importance of accurately…
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature ($\textit{$T_C$}$)…
Understanding the role of elastic strain in modifying catalytic reaction rates is crucial for catalyst design, but experimentally, this effect is often coupled with a ligand effect. To isolate the strain effect, we have investigated the…
We study the hydrogen atom confined to a spherical box with impenetrable walls but, unlike earlier pedagogical articles on the subject, we assume that the nucleus also moves. We obtain the ground-state energy approximately by means of…
Dislocation assemblies exhibit a jamming or yielding transition at a critical external shear stress value $\sigma=\sigma_c$. Nevertheless the nature of this transition has not been ascertained. Here we study the heterogeneous and collective…
Modeling hydrogen embrittlement (HE) is a long-standing engineering challenge, which has experienced significant developments in recent years. Yet, there is a gap in modeling the effect of the kinetics of hydrogen segregation at…
Cold atoms in optical lattices have emerged as an ideal system to investigate the ratchet effect, as demonstrated by several recent experiments. In this work we analyze theoretically two aspects of ac driven transport in cold atoms…
We examine the behaviour of hydrogen ions, atoms and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U centre, with positive H ions preferring to sit off-center on inter-layer bonds and…
Hydrogen-enhanced decohesion (HEDE) is one of the many mechanisms of hydrogen embrittlement, a phenomenon that severely impacts structural materials such as iron and iron alloys. Grain boundaries (GBs) play a critical role in this…
Jogs, atomic-scale steps on dislocations, play an important role in crystal plasticity, yet they are often ignored in discrete dislocation dynamics (DDD) simulations due to their small sizes. While jogs on screw dislocations are known to…
Using ab-initio density functional theory we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain's pathway. The impurity creates an internal stress field that can be…
High-pressure metal superhydrides have attracted intense scientific interest due to their remarkable superconducting properties. While superconductivity is known to be sensitive to material composition, compositional variability is often…
Metallic hydrogen is expected to exhibit remarkable physics. Of particular interest in this work is the possibility of high-temperature superconductivity. Comparing calculations of the superconducting critical temperatures of the solid…