相关论文: Energetic driving force for preferential binding o…

The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…

Dislocations can climb out of their glide plane by absorbing (or emitting) point defects (vacancies and self-interstitial atoms (SIAs)). In contrast with conservative glide motion, climb relies on the point defects' thermal diffusion and…

In the present study, we conduct direct numerical simulations of two-way force-coupled particle-laden compressible turbulent boundary layers at the free-stream Mach number of 2.0 for the purpose of examining the effects of particles on the…

Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations described in C.D. Hardie et al., J. Nucl. Mater. 439, 33…

Atomistic simulations are used to explore the effect of interfacial structure on residual radiation damage. Specifically, an ordered grain boundary is compared to a disordered amorphous intergranular film, to investigate how interface…

The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale…

By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation…

We use a free energy functional theory to elucidate general properties of heterogeneously ordering, fast folding proteins, and we test our conclusions with lattice simulations. We find that both structural and energetic heterogeneity can…

The internal energy associated with the defect microstructure of strongly deformed crystals provides an important driving force for grain boundary motion during recrystallization. Typical dislocation microstructures are strongly…

Recent experimental studies have observed a surprisingly wide range of strengths in polycrystalline graphene. Previous computational investigations of graphene tilt boundaries have highlighted the role of interfacial topology in determining…

The results obtained from molecular dynamics simulations of the friction at an interface between polymer melts and weakly attractive crystalline surfaces are reported. We consider a coarse-grained bead-spring model of linear chains with…

Grain boundary segregation controls properties of polycrystalline materials such as their susceptibility to intergranular cracking. It is of interest to engineer alloy chemistry to enhance grain boundary cohesion to prevent intergranular…

Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies, grain…

We consider the depletion of elements from the interstellar gas onto a population of very small dust grains. Adopting a grain model in which of order 4% of the cosmic C abundance is in grains with radii <= 10 Angstroms, we find that the…

At very fine grain sizes, grain boundary segregation can deviate from conventional behavior due to triple junction effects. While this issue has been addressed in prior work for substitutional alloys, here we develop a framework that…

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…

This study explores the intricate interactions between grain boundaries (GBs) and irradiation-induced defects in nanocrystalline iron, highlighting the role of dopants like copper. Utilizing molecular dynamics simulations, the research…

Dust grains are an important component of the interstellar medium (ISM) of galaxies. We present the first direct measurement of the residence times of interstellar dust in the different ISM phases, and of the transition rates between these…

Both classical and quantum electrodynamics predict the existence of dipole-dipole long-range electrodynamic intermolecular forces; however, these have never been hitherto experimentally observed. The discovery of completely new and…

(abridged) We aim to predict the most important parameters for grain-grain collision outcomes for models of interstellar grain population evolution on astrophysical scales: the threshold velocity above which colliding grains shatter, the…