Related papers: Effect of Misfit and Threading Dislocations on Sur…
We propose and analyze a simple variational model for dislocations at semi-coherent interfaces. The energy functional describes the competition between two terms: a surface energy induced by dislocations that compensate the lattice misfit…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…
The presence of interfaces and grain boundaries significantly impacts the mechanical properties of materials, particularly when dealing with micro- or nano-scale samples. Distinct interactions between dislocations and grain boundaries can…
Solute segregation at twin boundaries in Mg has been widely investigated, yet this phenomenon has not been studied at the equally important basal-prismatic interfaces. To fill this critical gap, this work investigates the segregation…
An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to the interface that have both step and dislocation character).…
The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned at the interface was found to be the…
In this paper, we perform concurrent atomistic-continuum (CAC) simulations to (i) characterize the internal stress induced by the microscale dislocation pileup at an atomically structured interface; (ii) decompose this stress into two…
Misfit compounds are thermodynamically stable stacks of two-dimensional materials, forming a three-dimensional structure that remains incommensurate in one direction parallel to the layers. As a consequence, no true bonding is expected…
Epitaxially integrated III-V semiconductor lasers for silicon photonics have the potential to dramatically transform information networks, but currently, dislocations limit performance and reliability even in defect tolerant InAs quantum…
A hierarchical froth model of the interface of a random $q$-state Potts ferromagnet in $2D$ is studied by recursive methods. A fraction $p$ of the nearest neighbour bonds is made inaccessible to domain walls by infinitely strong…
We study the dark excitons at the interface of sharp lateral heterostructure of two-dimensional transition metal dichalcogenides. By introducing a low-energy effective Hamiltonian model, we find the energy dispersion relation of exciton and…
In order to relieve the misfitting elastic energy, the hetero-interfaces become semicoherent by forming networks of dislocations. These microscopic structures strongly influence the materials properties associated with the development of…
Epitaxially grown heterogeneous nanowires present dislocations at the interface between the phases if their radius is big. We consider a corresponding variational discrete model with quadratic pairwise atomic interaction energy. By…
The $\alpha/\beta$ interface is central to the microstructure and mechanical properties of titanium alloys. We investigate the structure, thermodynamics and migration of the coherent and semicoherent Ti $\alpha/\beta$ interfaces as a…
Nonlocal models provide accurate representations of physical phenomena ranging from fracture mechanics to complex subsurface flows, where traditional partial differential equations fail to capture effects caused by long-range forces at the…
The paper presents a study of two full-core, edge dislocations of opposite Burgers vectors in 4H-SiC, conducted using the first-principles density functional theory methods. We have determined the creation energy of the dislocations as a…
The interactions between dislocations and interface/grain boundaries, including dislocation absorption, transmission, and reflection, have garnered significant attention from the research community for their impact on the mechanical…
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…
A general model for treating the effects of three dimensional interface roughness (IFR) in layered semiconductor structures has been derived and experimentally verified. Configurational averaging of the IFR potential produces an effective…
Traditional models of interfacial phonon scattering, including the acoustic mismatch model (AMM) and diffuse mismatch model (DMM), take into account the bulk properties of the material surrounding the interface, but not the atomic structure…