Related papers: First-Principles Study on the Mobility of Screw Di…
We address a three-dimensional, coarse-grained description of dislocation networks at grain boundaries between rotated crystals. The so-called amplitude expansion of the phase-field crystal model is exploited with the aid of finite element…
The interaction between dislocations is fundamental to plastic deformation, work hardening, and defect accumulation. While extensive research has focused on the impact of solutes on individual dislocations, how solutes affect…
The crack tip mechanics of strain gradient plasticity solids is investigated analytically and numerically. A first-order mechanism-based strain gradient (MSG) plasticity theory based on Taylor's dislocation model is adopted and implemented…
Low-angle grain boundaries (LAGBs) are often regarded as penetrable interfaces to dislocation motion, yet recent studies suggest they can also act as strong barriers. The origin of this duality remains debated, particularly regarding the…
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…
To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations based on density functional theory (DFT) to predict the…
We have developed a new and user-friendly interface energy calculation method that avoids problems deriving from numerical differences between bulk and slab calculations, such as the number of k points along the direction perpendicular to…
Unlike the tensile mode, compressive deformation of a bcc metallic nanostructure is mediated by the glide of screw dislocation. Although the bcc screw dislocations are well known to possess unusual attributes, it is still unclear how these…
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…
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…
Molecular dynamics simulations are performed to investigate the role of a coherent {\Sigma}3 (111) twin boundary on the plastic deformation behavior of Cu nanopillars. Our work reveals that the mechanical response of pillars with and…
We present a general scheme for analyzing the structure and mobility of dislocations based on solutions of the Peierls-Nabarro model with a two component displacement field and restoring forces determined from the ab-initio generalized…
Non-singular dislocation continuum theories are studied. A comparison between Peierls-Nabarro dislocations and straight dislocations in strain gradient elasticity is given. The non-singular displacement fields, non-singular stresses,…
We utilized synchrotron-based in-situ diffraction and dominant shear deformation to identify, dissect, and quantify the relevant deformation mechanisms in nanocrystalline $\mathrm{Pd}_{90}\mathrm{Au}_{10}$ in the limiting case of grain…
The current study explores the analysis of crack in initially stressed, rotating material strips, drawing insights from singular integral equations. In this work, a self-reinforced material strip with finite thickness and infinite extent,…
Movement of edge (line) dislocations in FCC steel 310S is shown to depend on the size on nanoscale structures, based on modeling withing molecular dynamics (MD). The effect is attributed to time (and size) dependencies of pressure…
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…
In this paper, the dynamics of a system of a finite number of screw dislocations is studied. Under the assumption of antiplane linear elasticity, the two-dimensional dynamics is determined by the renormalised energy. The interaction of one…
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…
Dislocation core properties of Al with and without H impurities are studied using the Peierls-Nabarro model with parameters determined by ab initio calculations. We find that H not only facilitates dislocation emission from the crack tip…