Related papers: Screw dislocation-carbon interaction in BCC tungst…
The interplay of screw dislocations with carbon atoms is investigated in tungsten at high temperature using in situ straining experiments in a transmission electron microscope (TEM) and through ab initio calculations. When the temperature…
We investigate the effect of hydrogen on the mobility of a screw dislocation in body-centered cubic (bcc) iron using first-principles calculations, and show that an increase of screw dislocation velocity is expected for a limited…
We employ density-functional-theory calculations to analyze the interactions between oxygen interstitial atoms and <a>-type screw dislocations (<a> = a<11-20>/3 ) in alpha-titanium, based on investigations of generalized stacking fault…
The interaction between screw dislocations and oxygen interstitial atoms is studied with ab initio calculations in hexagonal close-packed titanium. Our calculations evidence a strong repulsion when the solute atoms are located in the…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was…
Theoretical calculations of the structure, formation and migration of kinks on a non-dissociated screw dislocation in silicon have been carried out using density functional theory calculations as well as calculations based on interatomic…
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…
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…
Plasticity in zirconium alloys is mainly controlled by the interaction of 1/3 1210 screw dislocations with oxygen atoms in interstitial octahedral sites of the hexagonal close-packed lattice. This process is studied here using ab initio…
Plastic flow in body-centered cubic (BCC) metals and dilute/concentrated alloys is governed by the motion of <111> screw dislocations, whose glide is often impeded by cross-kinks (jogs). While existing strengthening models typically treat…
Owing to their non-planar cores 1/2<111> screw dislocations govern the plastic deformation of BCC metals. Atomistic studies of the glide of these dislocations at 0 K have been performed using Bond Order Potentials for molybdenum and…
Plasticity in zirconium is controlled by 1/3<1-210> screw dislocations gliding in the prism planes of the hexagonal close-packed structure. This prismatic and not basal glide is observed for a given set of transition metals like zirconium…
The interaction between dislocations is fundamental to plastic deformation, work hardening, and defect accumulation. While extensive research has focused on the impact of solutes on individual dislocations, how solutes affect…
Point defects such as interstitial atoms are known to be attracted to screw dislocations. Understanding these interaction mechanisms is key to predicting the plasticity of real materials. Using a new machine learning interatomic potential…
Understanding crack tip - dislocation interaction is critical for improving the fracture resistance of semi-brittle materials like room-temperature plastically deformable ceramics. Here, we use a modified double cleavage drilled compression…
The validity of the structure-property relationships governing the deformation behavior of bcc metals was brought into question with recent {\it ab initio} density functional studies of isolated screw dislocations in Mo and Ta. These…
Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally activated strain rate behavior. In bcc W, electronic structure molecular statics calculations reveal a…
Improving the high-temperature performance and low-temperature plasticity of tantalum (Ta) alloys is a significant scientific challenge. We employed first-principles calculations to study the interaction between screw dislocations and…
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…