Structural and Mechanical Properties of Cubic Silicon Nitride: A Molecular Dynamics Study
Main Article Content
Abstract
Abstract: The molecular dynamics simulations have been used to study the microstructure as well as mechanical behavior of cubic silicon nitride (c-Si3N4) under the extended deformation. The silicon nitride sample was simulated under the cooling process and high pressure. At T=300 K, dominant nitrogen (N) atoms arrange into fcc lattice, and the rest of N atoms have hexagonal close-packed (hcp) and disordered structures. The hcp and disordered N atoms gather into the narrow bands. The phonon spectra of this sample are calculated and discussed. In this work we also present a molecular dynamics prediction for the elastic moduli in strained cubic silicon nitride as functions of the volumetric strain. Young’s modulus and Poisson’s ratio are also calculated for the c-Si3N4.
Keywords:
Molecular dynamics, Si3N4, Cubic, Mechanical, Deformation.
References
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pp. 205209, https://doi.org/10.1103/PhysRevB.85.205209.
[24] B. Liu, C. D. Reddy, J. Jiang, H. Zhu, J. A. Baimova, S. V. Dmitriev, K. Zhou, Thermal Conductivity of Silicene Nanosheets and The Effect of Isotopic Doping, Journal of Physics D: Applied Physics, Vol. 47, No. 16, 2014,
pp. 165301, https://doi.org/10.1088/0022-3727/47/16/165301.
[25] R. Zhu, E. Pan, P. W. Chung, X. Cai, K. M. Liew, A. Buldum, Atomistic Calculation of Elastic Moduli in Strained Silicon, Semiconductor Science and Technology, Vol. 21, No. 7, 2006, pp. 906-911, https://doi.org/10.1088/0268-1242/21/7/014.
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