Related papers: Electronic Selection Rules Controlling Dislocation…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
In traditional body-centered cubic (bcc) metals, the core properties of screw dislocations play a critical role in plastic deformation at low temperatures. Recently, much attention has been focused on refractory high-entropy alloys (RHEAs),…
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…
We use a real-space formulation of orbital-free DFT to study the core energetics and core structure of an isolated screw dislocation in Aluminum. Using a direct energetics based approach, we estimate the core size of a perfect screw…
Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum-mechanical theory of dislocation remains undiscovered for…
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…
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…
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…
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…
By direct application of stress in molecular statics calculations we identify the stress components that affect the glide of 1/2<111> screw dislocations in bcc tungsten. These results prove that the hydrostatic stress and the normal stress…
Intermittent plastic deformation in crystals with power-law behaviors has been reported in previous experimental studies. The power-law behavior is reminiscent of self-organized criticality, and mesoscopic models have been proposed that…
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…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
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,…
Interactions among dislocations and solute atoms are the basis of several important processes in metals plasticity. In body-centered cubic (bcc) metals and alloys, low-temperature plastic flow is controlled by screw dislocation glide, which…
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…
Deformations of conventional solids are described via elasticity, a classical field theory whose form is constrained by translational and rotational symmetries. However, flexible metamaterials often contain an additional approximate…
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We corroborated that dislocations in B2 FeCo exist in pairs…
Dislocation slip is a general deformation mode and governs the strength of metals. Via discrete dislocation dynamics and molecular dynamics simulations, we investigate the strain rate and dislocation density dependence of the strength of…
Defects in semiconductors have recently attracted renewed interest owing to their potential in novel quantum applications. Here we investigate the electronic and magnetic properties induced by 60{\deg} dislocations in Ge. Using large-scale…