Related papers: The influence of hydrogen core force shielding on …
Hydrogen atoms absorbed by metals in the hydrogen-containing environments can lead to the premature fracture of the metal components used in load-bearing conditions. Since metals used in practice are mostly polycrystalline, grain boundaries…
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…
In the perspective of long term geological storage, high level nuclear wastes will be overpacked in low carbon steel containers. In that context, we have studied the influence of oxygen dissolved in water on iron corrosion. Therefore,…
The dislocation core field, which comes in addition to the Volterra elastic field, is studied for the <111> screw dislocation in alpha-iron. This core field, evidenced and characterized using ab initio calculations, corresponds to a biaxial…
In this paper we present experimental data of ultrasonic velocity and attenuation obtained in a high purity crystalline sample of cooper hydrogenated by gaseous charge. The sample is oriented in the <111> crystallographic direction and aged…
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 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…
The strength of body-centered cubic materials is traditionally known to be governed by screw dislocations. However, recent findings reveal that in certain refractory complex concentrated alloys, edge dislocations can instead control…
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…
Linear complexions are defect phases that form in the presence of dislocations and thus are promising for the direct control of plasticity. In this study, atomistic simulations are used to model the effect of linear complexions on…
The interaction between carbon and screw dislocations in tungsten is investigated using ab initio calculations. The presence of carbon atoms in the vicinity of the dislocation induces a reconstruction, with the dislocation relaxing to a…
Hydrogen bonds are of paramount importance in the chemistry of clays, mediating the interaction between the clay surface and water, and for some materials between separate layers. It is well-established that the accuracy of a computational…
Zirconium and its alloys are extensively used as cladding material in nuclear reactors. They are vulnerable to hydrogen degradation under the harsh service conditions of the reactors, which necessitates continuous monitoring for the hydride…
Linear complexions are stable defect states that form along dislocations and recent experiments have demonstrated strengthening effects exceeding classical precipitation hardening predictions, motivating a detailed study of nanoscale…
Dislocation-solute interaction plays fundamental roles in mechanical properties of alloys. Here, we disclose the essential features of dislocation-carbon interaction in austenitic Fe at the atomistic scale. We show that passage of a…
Deformation twinning, which occurs in fcc metals only under particular conditions of intrinsic material properties, microstructure, and loading conditions, occupies an indispensable place in their deformation mechanism maps. Nonetheless,…
In general, with the addition of solutes, the yield strength of alloys is expected to increase and this phenomenon is known as solid solution strengthening. However, reports on the ``anomalous'' softening with alloying additions are not…
Hydrogen-vacancy interactions play an important role in governing hydrogen transport and embrittlement in body-centered cubic (BCC) metals. In this study, a multiscale approach combining density functional theory (DFT) and kinetic Monte…
The desorption kinetics was modelled with the both interface- and surface reactions as rate-controlling steps. It has been shown analytically, that in the model of 'shrinking core' desorption, the finite hydride-decomposition-rate causes a…
These proceedings present a brief overview of the main results on jet-modifications in heavy ion collisions at RHIC. In heavy ion collisions, jets are studied using single hadron spectra and di-hadron correlations with a high-\pt{} trigger…