Related papers: Glissile dislocations with transient cores in sili…
The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…
We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations…
Theoretical calculations of the structure, formation and migration of kinks on a non-dissociated screw dislocation in silicon have been carried out using density functional theory calculations as well as calculations based on interatomic…
Atomic-scale calculations for the dynamics of the 90$^0$ partial glide dislocation in silicon are made using the effective-medium tight-binding theory. Kink formation and migration energies for the reconstructed partial dislocation are…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
Dislocations in crystalline materials are widely exploited to tailor the thermal conductivity of semiconductors and thermoelectrics, yet a critical gap persists: direct measurement of local thermal resistance at individual buried…
This paper reports a study of the influence of the step at a silicon surface under an uniaxial tensile stress, using an empirical potential. Our aim was to find conditions leading to nucleation of dislocations from the step. We obtained…
Dislocations are a central concept in materials science, which dictate the plastic deformation and damage evolution in materials. Layered materials such as graphite admit two general types of interlayer dislocations: basal and prismatic…
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…
The Peierls stress of the a/2<110> screw dislocation belonging to the shuffle set is calculated for silicon using density functional theory. We have checked the effect of boundary conditions by using two models, the supercell method where…
The role of a simple surface defect, such as a step, for relaxing the stress applied to a semiconductor, has been investigated by means of large scale first principles calculations. Our results indicate that the step is the privileged site…
Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, posing significant challenges in processing and major concerns for damage tolerance. The brittleness is largely dictated by the screw dislocation core; the…
Smectic liquid crystals are charcterized by layers that have a preferred uniform spacing and vanishing curvature in their ground state. Dislocations in the smectics play an important role in phase nucleation, layer reorientation, and…
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…
Based on ab initio calculation, we propose a new structure for the fundamental excitation of the reconstructed 30$^\circ$ partial dislocation in silicon. This soliton has a rare structure involving a five-fold coordinated atom near the…
The classical motion of gliding dislocation lines in slip planes of crystalline solid helium leads to plastic deformation even at temperatures far below the Debye temperature and can affect elastic properties. In this work we argue that the…
Glide and climb of quantum dislocations under finite external stress, variation of chemical potential and bias (geometrical slanting) in Peierls potential are studied by Monte Carlo simulations of the effective string model. We treat on…
Dislocation core properties of tin (\beta-Sn) were investigated using the semi-discrete variational Peierls-Nabarro model (SVPN). The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a…
A number of recent Molecular Dynamics (MD) simulations have demonstrated that screw dislocations in face centered cubic (fcc) metals can achieve stable steady state motion above the lowest shear wave speed ($v_\text{shear}$) which is…