skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Title: Plateau–Rayleigh instability with a grain boundary twist
We demonstrate using theoretical, computational, and experimental studies a morphological instability, in which a polycrystalline nanorod breaks up at grain boundaries (GBs) into an array of isolated domains. Our theoretical model is used to establish a neutral stability surface demarcating stable and unstable perturbations. It is shown that GBs play a destabilizing role in which the critical wavelength for the instability decreases with the increase in the GB energy. We carry out phase field simulations, which reveal accelerated pinch-off kinetics with the increase in the GB energy and predict temporal evolution of interfacial profiles in quantitative agreement with experimental observations.  more » « less
Award ID(s):
2033327
PAR ID:
10439897
Author(s) / Creator(s):
; ; ; ; ;
Publisher / Repository:
American Institute of Physics
Date Published:
Journal Name:
Applied Physics Letters
Volume:
121
Issue:
14
ISSN:
0003-6951
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Abstract This study uses high‐energy X‐ray diffraction microscopy of SrTiO3to identify correlations between grain boundary (GB) area changes and the motion direction of neighboring GBs to investigate interfacial energy minimization mechanisms during grain growth. The local GB area changes were measured near triple lines (TLs) to isolate the effects of neighboring GBs. These area changes were then correlated to the migration direction and curvature of the neighboring GBs present at the TL, providing an alternative metric associated with lateral expansion for describing GB migration. Additionally, this study extracted GB dihedral angles, which reflect the relative GB energy, to test whether low energy GBs replace high energy GBs (i.e., GB replacement mechanism) and, thus, can be used to predict a GB's migration direction. The majority of GBs did not exhibit local area changes reflective of the GB replacement mechanism, and the dihedral angles were not reliable indicators of GB motion. However, the expansion and shrinkage of GBs moving away from their center of curvature was more often consistent with the grain boundary replacement mechanism. These results suggest that growth for certain GB configurations is governed by relative energy differences while others are governed by curvature. 
    more » « less
  2. One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist character. Here, we report the correlations between mixed GBs and their tilt and twist components in terms of structure, energy and stress field by computationally examining 7440 silicon GBs. Such correlations indicate that low angle mixed GBs are formed through the reconstruction mechanisms between their superposed tilt and twist components, which are revealed as the energetically favorable dissociation, motion and reaction of dislocations and stacking faults. In addition, various complex disconnection network structures are discovered near the conventional twin and structural unit GBs, implying the role of disconnection superposition in forming high angle mixed GBs. By unveiling the energetic correlation, an extended Read-Shockley model that predicts the general trends of GB energy is proposed and confirmed in various GB structures across different lattices. Finally, this work is validated in comparison with experimental observations and first-principles calculations. 
    more » « less
  3. Abstract The interaction of alloying elements with grain boundaries (GBs) influences many phenomena, such as microstructural evolution and transport. While GB solute segregation has been the subject of active research in recent years, most studies focus on ground-state GB structures, i.e., lowest energy GBs. The impact of GB metastability on solute segregation remains poorly understood. Herein, we leverage atomistic simulations to generate metastable structures for a series of [001] and [110] symmetric tilt GBs in a model Al–Mg system and quantify Mg segregation to individual sites within these boundaries. Our results show large variations in the atomic Voronoi volume due to GB metastability, which are found to influence the segregation energy. The atomistic data are then used to train a Gaussian Process machine learning model, which provides a probabilistic description of the GB segregation energy in terms of the local atomic environment. In broad terms, our approach extends existing GB segregation models by accounting for variability due to GB metastability, where the segregation energy is treated as a distribution rather than a single-valued quantity. 
    more » « less
  4. Abstract Owing to its superlative carrier mobility and atomic thinness, graphene exhibits great promise for interconnects in future nanoelectronic integrated circuits. Chemical vapor deposition (CVD), the most popular method for wafer-scale growth of graphene, produces monolayers that are polycrystalline, where misoriented grains are separated by extended grain boundaries (GBs). Theoretical models of GB resistivity focused on small sections of an extended GB, assuming it to be a straight line, and predicted a strong dependence of resistivity on misorientation angle. In contrast, measurements produced values in a much narrower range and without a pronounced angle dependence. Here we study electron transport across rough GBs, which are composed of short straight segments connected together into an extended GB. We found that, due to the zig-zag nature of rough GBs, there always exist a few segments that divide the crystallographic angle between two grains symmetrically and provide a highly conductive path for the current to flow across the GBs. The presence of highly conductive segments produces resistivity between 10 2 to 10 4 Ω μ m regardless of misorientation angle. An extended GB with large roughness and small correlation length has small resistivity on the order of 10 3 Ω μ m, even for highly mismatched asymmetric GBs. The effective slope of the GB, given by the ratio of roughness and lateral correlation length, is an effective universal quantifier for GB resistivity. Our results demonstrate that the probability of finding conductive segments diminishes in short GBs, which could cause a large variation in the resistivity of narrow ribbons etched from polycrystalline graphene. We also uncover spreading resistance due to the current bending in the grains to flow through the conductive segments of the GB and show that it scales linearly with the grain resistance. Our results will be crucial for designing graphene-based interconnects for future integrated circuits. 
    more » « less
  5. Understanding carrier recombination processes in metal halide perovskites is fundamentally important to further improving the efficiency of perovskite solar cells, yet the accurate recombination velocity at grain boundaries (GBs) has not been determined. Here, we report the determination of carrier recombination velocities at GBs (SGB) of polycrystalline perovskites by mapping the transient photoluminescence pattern change induced by the nonradiative recombination of carriers at GBs. Charge recombination at GBs is revealed to be even stronger than at surfaces of unpassivated films, with averageSGBreaching 2200 to 3300 cm/s. Regular surface treatments do not passivate GBs because of the absence of contact at GBs. We find a surface treatment using tributyl(methyl)phosphonium dimethyl phosphate that can penetrate into GBs by partially dissolving GBs and converting it into one-dimensional perovskites. It reduces the averageSGBby four times, with the lowestSGBof 410 cm/s, which is comparable to surface recombination velocities after passivation. 
    more » « less