Grain incompatibility determines the local structure of amorphous grain boundary complexions

Garg, Pulkit; Rupert, Timothy J.

doi:10.1016/j.actamat.2022.118599

Cited by 5 publications

(3 citation statements)

References 129 publications

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“…Notably, while a decrease in hardness was observed, no delamination of the coatings was observed under these annealing conditions. This was due to the absence of grain boundaries and defects, which are typically present in crystalline materials and can act as initiation sites for thermal degradation processes [29,30]. In featureless or amorphous structures, the absence of long-range order and the presence of a disordered atomic arrangement result in improved resistance to grain growth, diffusion, and structural transformations at elevated temperatures [31,32].…”

Section: Resultsmentioning

confidence: 99%

Structural and Thermal Stability of CrZrON Coatings Synthesized via Reactive Magnetron Sputtering

Kim

Lee

2023

Coatings

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This research manuscript investigates the structural and thermal stability of CrZrON coatings synthesized through reactive magnetron sputtering. The coatings were deposited at different temperatures with 120 °C and 400 °C, and with varying oxygen-to-reactive gas ratios in the range of 8.3% to 25.7%. The average chemical composition, crystallographic orientation, microstructure, lattice parameter, crystallite size, and hardness of the coatings were evaluated. The results revealed that the coatings deposited at a lower temperature of 120 °C exhibited a columnar structure, while those deposited at a higher temperature of 400 °C showed a transition towards a featureless or amorphous structure. The lattice parameter and crystallite size were influenced by the deposition temperature and oxygen ratio, indicating the incorporation of oxygen into the coatings. Hardness measurements demonstrated that the coatings’ hardness decreased from 33.7 GPa to 28.6 GPa for a process temperature of 120 °C and from 32.1 GPa to 25.7 GPa for 400 °C with an increase in the oxygen ratio, primarily due to the formation of oxygen-rich compounds or oxides. Additionally, annealing experiments indicated that the coatings with featureless or amorphous structures exhibited improved thermal stability, as they maintained their structural integrity without delamination even at high annealing temperatures.

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Section: Resultsmentioning

confidence: 99%

Structural and Thermal Stability of CrZrON Coatings Synthesized via Reactive Magnetron Sputtering

Kim

Lee

2023

Coatings

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“…From a structural perspective, the two share similarities, and the high-angle GB in this work can be approximated to the amorphous phase. Consequently, the activation energy of GB migration can be regarded as the energy difference between the crystalline and amorphous phases [ 42 , 56 , 57 , 58 , 59 ]. By analyzing Equation (3), we can see that Δ F is related to the heat of fusion L , representing the energy difference between the crystalline and amorphous phases [ 42 ].…”

Section: Discussionmentioning

confidence: 99%

Theoretical Prediction of Strengthening in Nanocrystalline Cu with Multi-Element Grain Boundary Segregation Decoration

Guo,

Li,

et al. 2024

Materials

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The composition of grain boundaries (GBs) determines their mechanical behavior, which in turn affects the mechanical properties of nanocrystalline materials. Inspired by GB segregation and the concept of high-entropy alloys (HEAs), we investigated, respectively, the mechanical responses of nanocrystalline Cu samples with and without multi-element GBs, as well as the grain size effects, aiming to explore the effects of GB composition decoration on mechanical properties. Our results show that introducing multi-element segregation GBs can significantly improve the mechanical properties of nanocrystalline Cu by effectively inhibiting GB migration and sliding. Additionally, we proposed an improved a theoretical model that can reasonably describe the strengths of the materials with multi-element or single-element segregation GBs. Notably, the introduction of multi-element segregation GBs inhibits both migration and sliding behavior, with migration being more effectively suppressed than sliding. These results present a novel approach for designing high-performance nanometallic materials and offer valuable insights into the role of GB composition decoration in enhancing mechanical properties.

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“…2(d)) and limited training data result in low accuracy predictions. Additionally, it is important to note that the descriptors are calculated using Voronoi tessellations that is extremely sensitive to atomic environments and introduces uncertainty in the training data and predictions [25,26].…”

Section: Reverse Learning Modelmentioning

confidence: 99%

Deep Learning Model for Inverse Design of Semiconductor Heterostructures with Desired Electronic Band Structures

Pimachev

Neogi

2023

Preprint

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First-principles modeling techniques have shown remarkable success in predicting electronic band structures of materials. However, the computational costs make it challenging to use them for predicting band structures of semiconductor heterostructures, that show high variability of atomic structures. We propose a machine learning-assisted first-principles framework that bypasses expensive computations and predicts band structures from the knowledge of atomic structural features. Additionally, the framework directly connects modeling results and experimental data. For example, it accepts images obtained with angle-resolved photoemission spectroscopy as input and predicts the corresponding atomic structures. The framework leverages the physical relationship between atomic environments and bands. We demonstrate the framework using silicon/germanium based superlattices and heterostructures. Once trained on silicon-based systems, the framework can even predict band structures of gallium arsenide thin films. The physics-informed framework establishes an approach to expedite the design and discovery of complex materials with desired band structures, going beyond combinatorial approaches.

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Grain incompatibility determines the local structure of amorphous grain boundary complexions

Cited by 5 publications

References 129 publications

Structural and Thermal Stability of CrZrON Coatings Synthesized via Reactive Magnetron Sputtering

Structural and Thermal Stability of CrZrON Coatings Synthesized via Reactive Magnetron Sputtering

Theoretical Prediction of Strengthening in Nanocrystalline Cu with Multi-Element Grain Boundary Segregation Decoration

Deep Learning Model for Inverse Design of Semiconductor Heterostructures with Desired Electronic Band Structures

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