Related papers: Degenerate transition pathways for screw dislocati…
We study the impact of the valence and the geometry on the electronic structure and transport properties of different transition metal-benzene sandwich molecules bridging the tips of a Cu nanocontact. Our density-functional calculations…
Although the favored glide planes in hexagonal close-packed Zr are prismatic, screw dislocations can escape their habit plane to glide in either pyramidal or basal planes. Using abinitio calculations within the nudged elastic band method,…
Subpicosecond laser excitation of ferromagnetic metals induces strongly nonequilibrium dynamics involving scattering and transport of electrons, phonons, and magnons. Widely used theoretical approaches, such as the three-temperature model…
Over the past decades, discrete dislocation dynamics simulations have been shown to reliably predict the evolution of dislocation microstructures for micrometer-sized metallic samples. Such simulations provide insight into the governing…
The nuclear fission process is a dramatic example of the large-amplitude collective motion in which the nucleus undergoes a series of shape changes before splitting into distinct fragments. This motion can be represented by a pathway in the…
The velocity of dislocations is derived analytically to incorporate and predict the intriguing effects induced by the preferential solute segregation and Cottrell atmospheres in both two-dimensional and three-dimensional binary systems of…
Cross-stream migration of a deformable bubble is investigated computationally in a pressure-driven channel flow of a viscoelastic fluid via interface-resolved simulations. The flow equations are solved fully coupled with the Giesekus model…
The ubiquitous appearance of regions of localized deformation (shear bands) in different kinds of disordered materials under shear is studied in the context of a mesoscopic model of plasticity. The model may or may not include relaxational…
Linear complexions are stable defect states, where the stress field associated with a dislocation induces a local phase transformation that remains restricted to nanoscale dimensions. As these complexions are born at the defects which…
Plasticity in body-centered cubic (BCC) nanocrystals is often associated with twin nucleation phenomena under extreme loading conditions. Here, we reveal unconventional twinning pathways that operate at the intersection of crystal…
Cross-slip is a thermally activated process by which screw dislocation changes its glide plane to another slip plane sharing the same Burgers vector. The rate at which this process happens is determined by a Boltzmann type expression that…
A correlation is established between the macro-scale friction regimes of metals and a transition between two dominant atomistic mechanisms of deformation. Metals tend to exhibit bi-stable friction behavior -- low and converging or high and…
Collapse modes in compressed simple cubic (SC) and body-centered cubic (BCC) periodic arrangements of elastic frictionless beads were studied numerically using the discrete element method. Under pure hydrostatic compression, the SC…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent {\Sigma}3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low…
GBs evolve by the nucleation and glide of disconnections, which are dislocations with a step character. In this work, motivated by recent success in predicting GB properties such as the shear coupling factor and mobility from the intrinsic…
We investigate the electronic transport property of lateral heterojunctions of semiconducting and metallic transition-metal dichalcogenide monolayers, MoSe$_2$ and NbSe$_2$, respectively. We calculate the electronic transmission probability…
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 thermodynamic dislocation theory developed for non-uniform plastic deformations is used here to simulate the stress-strain curves for crystals subjected to anti-plane shear-controlled load reversal. We show that the presence of the…
We study the dynamics of asymmetric, deformable particles in oscillatory, linear shear flow. By simulating the motion of a dumbbell, a ring polymer, and a capsule we show that cross-stream migration occurs for asymmetric elastic particles…
We study the magnetoelectric and magnetothermal transport properties of noncentrosymmetric metals using semiclassical Boltzmann transport formalism by incorporating the effects of Berry curvature and orbital magnetic moment. These effects…