Related papers: Quantized grain boundary states promote nanopartic…
Engineering atomic-scale defects is crucial for realizing wafer-scale, single-crystalline transition metal dichalcogenide monolayers for electronic devices. However, connecting atomic-scale defects to larger morphologies poses a significant…
Understanding and controlling the properties and dynamics of topological defects is a lasting challenge in the study of two-dimensional materials, and is crucial to achieve high-quality films required for technological applications. Here…
Self-organization of nanoparticles is a major issue to synthesize mesoscopic structures. Among the possible mechanisms leading to self-organization, the oriented attachment is efficient yet not completely understood. We investigate here the…
Significant grain growth is observed during the high-pressure phase transformations (PTs) at room temperature within an hour for various materials. However, no existing theory explains this phenomenon since nanocrystals do not grow at room…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
This paper provides a quantitative account of a recently introduced mechanism of mechanical alignment of suprathermally rotating grains. These rapidly rotating grains are essentially not susceptible to random torques arising from gas-grain…
Nanocrystalline metals contain a large fraction of high-energy grain boundaries, which may be considered as glassy phases. Consequently, with decreasing grain size, a crossover in the deformation behaviour of nanocrystals to that of…
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that…
Grain growth in nanocrystalline Al was studied by means of molecular dynamics simulations. The novelty of this study results from the utilization of an algorithm to resolve per-grain kinetics and orientation change from molecular dynamics…
One of the most important aims of grain boundary modeling is to predict the evolution of a large collection of grains in phenomena such as abnormal grain growth, coupled grain boundary motion, and recrystallization that occur under extreme…
Grain boundary networks should play a dominant role in determining the mechanical properties of nanocrystalline metals. However, these networks are difficult to characterize and their response to deformation is incompletely understood. In…
Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…
A multi-phase field model is employed to study the microstructural evolution of an alloy undergoing liquid dealloying. The model proposed extends upon the original approach of Geslin et al. to consider dealloying in the presence of grain…
In this work, we investigate the shape evolution of rotated, embedded, initially cylindrical grains (with [001] cylinder axis) in Ni under an applied synthetic driving force via molecular dynamics simulations and a continuum,…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
Nanoscientists have long conjectured that adjacent nanoparticles aggregate with one another in certain preferential directions during a chemical synthesis of nanoparticles, which is referred to the oriented attachment. For the study of the…
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…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
Tailoring the nanoscale distribution of chemical species at grain boundaries is a powerful method to dramatically influence the properties of polycrystalline materials. However, classical approaches to the problem have tacitly assumed that…
Nanoparticle reinforced alloys offer the potential of high strength, high temperature alloys. While promising, during rapid solidification processes, alloys suffer from nanoparticle clustering, which can discount any strength benefit. An…