Theoretical study of the elasticity, mechanical behavior, electronic structure, interatomic bonding, and dielectric function of an intergranular glassy film model in prismatic {beta}-Si{sub 3}N{sub 4}

Journal Article · Tue Jun 01 00:00:00 EDT 2010 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.81.214120· OSTI ID:21410373

Ching, W Y; Rulis, Paul; Aryal, Sitaram ^[1]; Ouyang, Lizhi ^[2]; Misra, Anil ^[3]

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1. Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)
2. Department of Physics and Mathematics, Tennessee State University, Nashville, Tennessee 37221 (United States)
3. Department of Civil, Environmental, and Architectural Engineering, University of Kansas, Lawrence, Kansas 66045 (United States)

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 {beta}-Si{sub 3}N{sub 4} with prismatic crystalline planes. The 907-atom model has a dimension of 14.533 A x 15.225 A x 47.420 A . The IGF layer is perpendicular to the z axis, 16.4 A 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 {beta}-Si{sub 3}N{sub 4}. 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 {beta}-Si{sub 3}N{sub 4}. 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.

• OSTI ID: 21410373
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 81, Issue 21; Other Information: DOI: 10.1103/PhysRevB.81.214120; (c) 2010 The American Physical Society; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMS
BONDING
CERAMICS
DIELECTRIC MATERIALS
DISLOCATIONS
DISTRIBUTION
ELASTICITY
ELECTRONIC STRUCTURE
FILMS
GRAIN BOUNDARIES
INTERACTIONS
LAYERS
PERFORMANCE
PHYSICAL PROPERTIES
PLASTICITY
POLYCRYSTALS
PRESSURE RANGE GIGA PA
PROCESSING
SILICON
SILICON NITRIDES
SIMULATION
STRAINS
STRESSES
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
CRYSTALS
ELEMENTS
FABRICATION
JOINING
LINE DEFECTS
MATERIALS
MECHANICAL PROPERTIES
MICROSTRUCTURE
NITRIDES
NITROGEN COMPOUNDS
PNICTIDES
PRESSURE RANGE
SEMIMETALS
SILICON COMPOUNDS