相关论文: First-principles study of $\langle c+a \rangle$ di…
In the solar neighborhood, the Initial Mass Function (IMF) follows is canonically described by the Salpeter power-law slope for the high-mass range. The stellar IMF may directly result from a Core Mass Function (CMF) through accretion,…
Due to recent successes of a statistical-based nonlocal continuum crystal plasticity theory for single-glide in explaining various aspects such as dislocation patterning and size-dependent plasticity, several attempts have been made to…
Diamond, the hardest natural crystal, has attracted significant attention for its plasticity, which is reported to be determined by its stacking faults. Studies mainly focused on one-dimensional linear pathways in stacking transitions,…
We conisder the brittle versus ductile behavior of aluminum in the framework of the Peierls-model analysis of dislocation emission from a crack tip. To this end, we perform first-principles quantum mechanical calculations for the unstable…
Metals with fcc structure may exhibit deformation twinning under specific conditions, which is an interesting but somewhat elusive aspect of their deformation behavior. It is well acknowledged that the phenomenon occurs through the…
Basal slip acts as a secondary deformation mode in hexagonal close-packed titanium and becomes one of the primary mechanisms in titanium alloyed with simple metals. As these solute elements also lead to a pronounced reduction of the energy…
A phase field model is presented to investigate dislocation formation (coherency loss) and workhardening in two-phase binary alloys. In our model the elastic energy density is a periodic function of the shear and tetragonal strains, which…
This paper develops a geometrical model of dislocations and disclinations in single crystals at the mesoscopic scale. In the continuation of previous work the distribution theory is used to represent concentrated effects in the defect lines…
Revealing statistics of H-defect interactions provides insights into significant ductility loss due to the particular strain partitioning in H-charged structural alloys. Experimental investigation of these interactions is extremely…
Basal slip of a screw dislocations in hexagonal closed-packed titanium is investigated with ab initio calculations. We show that a basal dissociation is highly unstable and reconfigures to other structures dissociated in a first order…
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…
A two-dimensional (2D) dislocation continuum theory is being introduced. The present theory adds elastic rotation, dislocation density, and background stress to the classical energy density of elasticity. This theory contains four material…
Dislocations govern the properties of any crystals. Yet, how dislocation of pentagonheptagon (5|7) in grain boundaries (GBs) affects the mechanical properties of two-dimensional MoS2 crystals remains poorly known. Using atomistic…
A numerical strategy to simulate plastic deformation in Mg alloys including dislocation slip and twin propagation is presented. Dislocation slip is included through a crystal plasticity model which is solved using the finite element method…
Defects in semiconductors have recently attracted renewed interest owing to their potential in novel quantum applications. Here we investigate the electronic and magnetic properties induced by 60{\deg} dislocations in Ge. Using large-scale…
Density functional theory and ab initio molecular dynamics simulations are applied to investigate the migration of Mn(II) ions to above-surface sites on spinel Li(x)Mn(2)O(4) (001) surfaces, the subsequent Mn dissolution into the organic…
We address the question of the observed pinning of 1/2 <110] ordinary screw dislocations in gamma-TiAl which leads to the characteristic trailing of dipoles in the microstructure. While it has been proposed that these may be variously…
We consider the gradient flow evolution of a phase-field model for crystal dislocations in a single slip system in the presence of forest dislocations. The model consists of a Peierls-Nabarro type energy penalizing non-integer slip and…
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 technique of distributed dislocations proved to be in the past an effective approach in studying crack problems within classical elasticity. The present work is intended to extend this technique in studying crack problems within…