相关论文: Dislocation interaction with C in alpha-Fe: a comp…
Atomic-scale mapping of the chemical elements in materials is now possible using aberration-corrected electron microscopes but delocalization and multiple scattering can confound image interpretation. Here we report atomic-resolution…
Modeling liquid crystal elastomers (LCEs) at the molecular level is crucial for the predictable design of energy-conversion and stimuli-responsive materials. Here, we develop a self-consistent field theory for LCEs which captures the…
Intermittent plastic deformation in crystals with power-law behaviors has been reported in previous experimental studies. The power-law behavior is reminiscent of self-organized criticality, and mesoscopic models have been proposed that…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
A comparative study of fracture in Al is carried out by using quantum mechanical and empirical atomistic description of atomic interaction at crack tip. The former is accomplished with the density functional theory (DFT) based…
Pinning of dislocations at nanosized obstacles like precipitates, voids and bubbles, is a crucial mechanism in the context of phenomena like hardening and creep. The interaction between such an obstacle and a dislocation is often explored…
Object kinetic Montecarlo (OkMC) is a fundamental tool for modeling defect evolution in volumes and times far beyond atomistic models. The elastic interaction between defects is classically considered using a dipolar approximation but this…
We employ the methods of atomistic simulation to investigate the climb of edge dislocation at nanovoids by analyzing the energetics of the underlying mechanism. A novel simulation strategy has been demonstrated to estimate the release of…
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing methods. Many important structures are thus missing in the…
Recent experiments have exploited elastic instabilities in membranes to create complex patterns. However, the rational design of such structures poses many challenges, as they are products of nonlinear elastic behavior. We pose a simple…
Refractory multi-principal element alloys (RMPEAs) have attracted growing interest for their exceptional high-temperature strength, yet their complex compositions hinder a mechanistic understanding of plastic deformation. Here, we perform…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
We consider a discrete model of planar elasticity where the particles, in the reference configuration, sit on a regular triangular lattice and interact through nearest neighbor pairwise potentials, with bonds modeled as linearized elastic…
Collisions between amorphous Fe nanoparticles were studied using molecular-dynamics simulation. For head-on collisions of nanoparticles with radii $R =$ 1.4 nm, $R =$ 5.2 nm, and $R =$ 11 nm, sticking was observed at all simulated…
We investigate the effect of hydrogen on the mobility of a screw dislocation in body-centered cubic (bcc) iron using first-principles calculations, and show that an increase of screw dislocation velocity is expected for a limited…
Numerical simulation of nonlinear elastic wave propagation in solids with cracks is indispensable for decoding the complicated mechanisms associated with the nonlinear ultrasonic techniques in Non-Destructive Testing (NDT). Here, we…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
We performed first-principle calculations on the exchange interaction (EI) between atoms in BCC-Fe strained volumetrically. Our results show that the volume-dependence of the EI deviates considerably from the Bethe-Slater curve. This…
In recent years there has been renewed interest in the behavior of dislocations in crystals that exhibit strong atomic scale disorder, as typical of compositionally complex single phase alloys. The behavior of dislocations in such crystals…