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    Theoretical study of the elasticity, mechanical behavior, electronic structure, interatomic bonding, and dielectric function of an intergranular glassy film model in prismatic β-Si3N4

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    Issue Date
    2010-06-24
    Author
    Ching, Wai-Yim
    Rulis, Paul
    Ouyang, Lizhi
    Aryal, Sitaram
    Misra, Anil
    Publisher
    American Physical Society
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
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    Abstract
    Microstructures such as intergranular glassy films (IGFs) are ubiquitous in many structural ceramics. They control many of the important physical properties of polycrystalline ceramics and can be influenced during processing to modify the performance of devices that contain them. In recent years, there has been intense research, both experimentally and computationally, on the structure and properties of IGFs. Unlike grain boundaries or dislocations with well-defined crystalline planes, the atomic scale structure of IGFs, their fundamental electronic interactions, and their bonding characteristics are far more complicated and not well known. In this paper, we present the results of theoretical simulations using ab initio methods on an IGF model in β-Si3N4 with prismatic crystalline planes. The 907-atom model has a dimension of 14.533 Å×15.225 Å×47.420 Å. The IGF layer is perpendicular to the z axis, 16.4 Å wide, and contains 72 Si, 32 N, and 124 O atoms. Based on this model, the mechanical and elastic properties, the electronic structure, the interatomic bonding, the localization of defective states, the distribution of electrostatic potential, and the optical dielectric function are evaluated and compared with crystalline β-Si3N4. We have also performed a theoretical tensile experiment on this model by incrementally extending the structure in the direction perpendicular to the IGF plane until the model fully separated. It is shown that fracture occurs at a strain of 9.42% with a maximum stress of 13.9 GPa. The fractured segments show plastic behavior and the formation of surfacial films on the β-Si3N4. These results are very different from those of a previously studied basal plane model [J. Chen et al., Phys. Rev. Lett. 95, 256103 (2005)] and add insights to the structure and behavior of IGFs in polycrystalline ceramics. The implications of these results and the need for further investigations are discussed.
    Description
    This is the published version. Copyright © 2010 The American Physical Society
    URI
    http://hdl.handle.net/1808/18915
    DOI
    https://doi.org/10.1103/PhysRevB.81.214120
    Collections
    • Civil, Environmental & Architectural Engineering Scholarly Works [92]
    Citation
    Ching, W. Y., Paul Rulis, Lizhi Ouyang, Sitaram Aryal, and Anil. Misra. "Theoretical Study of the Elasticity, Mechanical Behavior, Electronic Structure, Interatomic Bonding, and Dielectric Function of an Intergranular Glassy Film Model in Prismatic β -Si 3 N 4." Phys. Rev. B Physical Review B 81.21 (2010). http://dx.doi.org/10.1103/PhysRevB.81.214120

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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