相关论文: Electronic Selection Rules Controlling Dislocation…
Disorder in crystals is rarely random, and instead involves local correlations whose presence and nature are hidden from conventional crystallographic probes. This hidden order can sometimes be controlled, but its importance for physical…
Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…
Spin relaxation of conduction electrons in metals is significantly influenced by the Fermi surface topology. Electrons near Brillouin zone boundaries, special symmetry points, or accidental degeneracy lines have spin flip rates much higher…
We propose a mesoscopic model that explains the factor of two to three discrepancy between experimentally measured yield stresses of BCC metals at low temperatures and typical Peierls stresses determined by atomistic simulations of isolated…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
Thermally-activated $\small{\nicefrac{1}{2}}<111>$ screw dislocation motion is the controlling plastic mechanism at low temperatures in body-centered cubic (bcc) crystals. Motion proceeds by the nucleation and propagation of atomic-sized…
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…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
Volterra's definition of dislocations in crystals distinguishes edge and screw defects geometrically, according to whether the Burgers vector is perpendicular or parallel to the defect. Here, we demonstrate a distinction between screw and…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
We give a bird's-eye view of the plastic deformation of crystals aimed at the statistical physics community, and a broad introduction into the statistical theories of forced rigid systems aimed at the plasticity community. Memory effects in…
Local electronic properties of quasi-two-dimensional Pb(111) islands with screw dislocations of different types on their surfaces were experimentally studied by means of low-temperature scanning tunneling microscopy and spectroscopy in the…
Based on the atomistic studies presented in Part I we develop analytical yield criteria for single crystals that capture the effect of shear stresses other than the Schmid stress (non-glide stresses) on the shear stress needed for…
The present paper studies non-uniform plastic deformations of crystals undergoing anti-plane constrained shear. The asymptotically exact energy density of crystals containing a moderately large density of excess dislocations is found by the…
Slip transmission across $\alpha-\beta$ interfaces is of great significance in understanding the strength of $\alpha-\beta$ Ti alloys for aerospace applications. Molecular statics (MS) and molecular dynamics (MD) simulations were conducted…
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…
We consider the coupling between an external electric field and dissociated ions embedded in anisotropic polarizable media such as block copolymers. We argue that the presence of such ions can induce strong morphological changes and even…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
Discrete models of dislocations in cubic crystal lattices having one or two atoms per unit cell are proposed. These models have the standard linear anisotropic elasticity as their continuum limit and their main ingredients are the elastic…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…