Related papers: Ab initio Study of Misfit Dislocations at the SiC/…
Dislocation-interface interactions dictate the mechanical properties of polycrystalline materials through dislocation absorption, emission and reflection and interface sliding. We derive a mesoscale interface boundary condition to describe…
Dislocations are topological defects known to be crucial in the onset of plasticity and in many properties of crystals. Classical Elasticity still fails to fully explain their dynamics under extreme conditions of high strain gradients and…
Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized…
We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to…
Semicoherent precipitates govern strength, stability and transformation pathways in structural alloys, yet the kinetic defect process underlying their three-dimensional growth has remained unresolved. Here we show that lath growth is driven…
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…
Twisting two atomic layers produces a geometric moire pattern, but bonding-induced interfacial reconstruction fundamentally transforms this into an ordered dislocation network - a distinction obscured in weakly-bonded van der Waals systems.…
We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by…
Integrated sensing and communication (ISAC) has emerged as a pivotal technology for next-generation wireless networks, enabling simultaneous data transmission and environmental sensing. However, existing ISAC systems face fundamental…
The deformation behaviour of the intermetallic Al$_{2}$Cu-phase was investigated using atomistic simulations and micropillar compression, where slip on the unexpected {211} and {022} slip planes was revealed. Additionally, all possible slip…
In recent years there has been renewed interest in the behavior of dislocations in crystals that exhibit strong atomic scale disorder, as typical of compositionally complex single phase alloys. The behavior of dislocations in such crystals…
We study elementary semiconductors and insulators that are symmetric under spatial inversion: silicon, diamond, germanium, and black phosphorene. These materials are ideal candidates for realizing obstructed atomic insulators, which differ…
The interplay between real-space topological lattice defects and the reciprocal-space topology of energy bands can give rise to novel phenomena, such as one-dimensional topological modes bound to screw dislocations in three-dimensional…
The failure of the population of micro-junctions forming the frictional interface between two solids is central to fields ranging from biomechanics to seismology. This failure is mediated by the propagation along the interface of various…
Two-dimensional simulations of the coarsening process of the isotropic/smectic-A phase transition are presented using a high-order Landau-de Gennes type free energy model. Defect annihilation laws for smectic disclinations, elementary…
The discovery that the interface between two band gap insulators LaAlO3 and SrTiO3 is highly conducting has raised an enormous interest in the field of oxide electronics. The LAlO3/SrTiO3 interface can be tuned using an electric field and…
Porous media containing cracks, fractures, or internal discontinuities arise throughout subsurface geomechanics, biomechanics, and materials science. Numerical simulation of the coupled hydromechanical response is inherently challenging…
We theoretically examine the validity of Matthiessen's rule caused by strong dislocation-dislocation interaction using a fully quantized dislocation field, where its degree of deviation is quantified at arbitrary electron energy,…
On the basis of ab-initio total-energy electronic-structure calculations, we find that interface localized electron states at the SiC/SiO$_2$ interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk…
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…