Related papers: Finite-temperature screw dislocation core structur…
The Discrete Dislocation (DD) analysis and its computional modeling have been advanced significantly over the past decade. This progress has been further magnified by the idea to couple DD with continuum mechanics analysis in association…
To understand how dislocations form ordered structures during the deformation of metals, we perform computer simulation studies of the dynamics and patterning of screw dislocations in two dimensions. The simulation is carried out using an…
We investigate by thorough Molecular Dynamics simulations the thermodynamic scaling (TS) of a polymer melt. Two distinct models, with strong and weak virial-energy correlations, are considered. Both evidence the joint TS with the same…
We present a new mechanistic, phase field-based formulation for predicting hydrogen embrittlement. The multi-physics model developed incorporates, for the first time, a Taylor-based dislocation model to resolve the mechanics of crack tip…
Dislocations in ceramics at room temperature are attracting increasing research interest. Dislocations may bring a new perspective for tuning physical and mechanical properties in advanced ceramics. Here, we investigate the dislocation…
A new semi-analytic model of the metal rolling process is introduced, which, for the first time, is able to predict the through-thickness stress and strain oscillations present in long thin roll-gaps. The model is based on multiple-scales…
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…
We use a discrete dislocation dynamics (DDD) approach to study the motion of a dislocation under strong stochastic forces that may cause bending and roughening of the dislocation line on scales that are comparable to the dislocation core…
Dislocations, as topological defects in crystal lattices, are fundamental to understanding plasticity in materials. Similar periodic structures also arise in continuum field theories, such as chiral soliton lattices (CSLs), which appear in…
In this paper, we combine thermal effects with Landau-Zener (LZ) quantum tunneling effects in a dynamical Monte Carlo (DMC) framework to produce satisfactory magnetization curves of single-molecule magnet (SMM) systems. We use the giant…
A new phase field dislocation dynamics formulation is presented, which couples micromechanical solvers and the time-dependent Ginzburg-Landau equation. Grain boundary (GB)-dislocation interactions are studied by describing GBs as…
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…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
Modeling blocking temperature in molecular magnets has been a long standing problem in the field of molecular magnetism. We investigate this problem using a kinetic Monte Carlo (kMC) approach on an assembly of 100,000 short molecular…
Jogs, atomic-scale steps on dislocations, play an important role in crystal plasticity, yet they are often ignored in discrete dislocation dynamics (DDD) simulations due to their small sizes. While jogs on screw dislocations are known to…
In this work we examine the driving force for edge dislocations to climb in $\alpha$-Fe from atomistic and mesoscale viewpoints. We study the bias for the climb process depending on the dislocation orientation and the applied stress as…
On the basis of the classical dislocation theory, the Solid Solution Hardening (SSH) is commonly ascribed to the pinning of the edge dislocations. At the atomic level, the theoretical study of the dislocation cores contrasts with such a…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
In small-scale metallic systems, collective dislocation activity has been correlated with size effects in strength and with a step-like plastic response under uniaxial compression and tension. Yielding and plastic flow in these samples is…
The fully two-dimensional Peierls barrier map of screw dislocations in BCC iron has been calculated using the first principles method to identify the migration path of a dislocation core. An efficient method to correct the effect of the…