相关论文: Electronic Selection Rules Controlling Dislocation…

We give an algebraic description of screw dislocations in a crystal, especially simple cubic (SC) and body centered cubic (BCC) crystals, using free abelian groups and fibering structures. We also show that the strain energy of a screw…

The nature of mechanically induced dislocations in SrTiO3 at low temperatures has been a disputed matter for a long time. Here we provide a systematic overview of the existing knowledge on dislocations in stoichiometric SrTiO3 complemented…

Plastic deformation of micron-scale crystalline solids exhibits stress-strain curves with significant sample-to-sample variations. It is a pertinent question if this variability is purely random or to some extent predictable. Here we show,…

Strain rate sensitivity is a key feature of material deformation, whose importance is growing both because miniaturized components experience higher effective rates and because small scale simulations increasingly probe such conditions. As…

A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…

The universality class of the avalanche behavior in plastically deforming crystalline and amorphous systems has been commonly discussed, despite the fact that the microscopic defect character in each of these systems is different. In…

Plasticity in hexagonal close packed (HCP) metals and alloys such as Titanium (Ti) and Zirconium (Zr) is carried out by the motion of $\langle a \rangle$ dislocations. Above room temperature, in situ transmission electron microscopy…

Molecular dynamics simulations revealed significant difference in deformation behaviour of $<$100$>$ BCC Fe nanowires with and without twist boundary. The plastic deformation in perfect $<$100$>$ BCC Fe nanowire was dominated by twinning…

In recent years, the behavior of dislocations in random solid solutions has received renewed interest, and several models have been discussed where random alloys are treated as effective media containing random distributions of dilatation…

Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and…

This study delves into bcc HfNbTaTiZr refractory high entropy alloys, focusing on the $\frac{1}{2}\langle111\rangle$ screw dislocation core structures. While traditional observations in pure elements often revealed compact dislocation…

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…

We employed a real-space formulation of orbital-free density functional theory using finite-element basis to study the defect-core and energetics of an edge dislocation in Aluminum. Our study shows that the core-size of a perfect edge…

Dislocation pinning plays a vital role in the plastic behaviour of a crystalline solid. Here we report the first observation of the damped oscillations of a mobile dislocation after it gets pinned at an obstacle in the presence of a…

The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…

A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…

Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-B\"{u}ttiker approach for ballistic transport…

Metallic nanoclusters displaying electronic shell structure exhibit the special feature of a correlation between their geometry and the number of delocalized electrons . Their shape evolution can be described as a quantum oscillation…

Strain hardening is a key feature observed in many rocks deformed in the so-called ``semi-brittle'' regime, where both crystal plastic and brittle deformation mechanisms operate. Dislocation storage has long been recognised as a major…

Nanoparticles usually exhibit pronounced anisotropic properties, and a close insight into the atomic-scale deformation mechanisms is of great interest. In present study, atomic simulations are conducted to analyze the compression of bcc…