Theoretical study on elastic properties of Si₂N₂O by ab initio calculation

Tsuboi, Seiya; Adachi, Kanta; Nagakubo, Akira et al.

Japanese Journal of Applied Physics, 2018, 57, 07LB04

Number of Access:433（2025-08-01 03:04 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/84173

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Title
Theoretical study on elastic properties of Si₂N₂O by ab initio calculation
Creator
CreatorName
Tsuboi, Seiya
NRID
1000050823879 1000050823879
ORCID
0000-0002-5321-3777 0000-0002-5321-3777
researchmap permalink
kantaadachi kantaadachi
Scopus Author ID
57146267500 57146267500
CreatorName
Adachi, Kanta
NRID
1000070751113 1000070751113
ORCID
0000-0001-7494-5099 0000-0001-7494-5099
researchmap permalink
nagakubo nagakubo
Scopus Author ID
55329400300 55329400300
CreatorName
Nagakubo, Akira
NRID
1000090252626 1000090252626
researchmap permalink
read0042771 read0042771
Scopus Author ID
35563683500 35563683500
CreatorName
Ogi, Hirotsugu
Description
Seiya Tsuboi, Kanta Adachi, Akira Nagakubo and Hirotsugu Ogi. Theoretical study on elastic properties of Si₂N₂O by ab initio calculation. Japanese Journal of Applied Physics, 2018, 57(7S1), 07LB04. https://doi.org/10.7567/JJAP.57.07LB04.
Abstract
The elastic constants of crystalline Si₂N₂O remain unknown since it was discovered in the 1960s. We determine the nine independent elastic constants of orthorhombic Si₂N₂O by ab initio calculations. We applied various deformation modes with strains up to +0.01 to a unit cell, calculated the energy-strain relationships, and deduced all the elastic constants by fitting the harmonic-oscillation function. Our results are as follows: C₁₁ = 311.1, C₂₂ = 238.5, C₃₃ = 317.9, C₄₄ = 136.1, C₅₅ = 57.6, C₆₆ = 73.9, C₁₂ = 79.6, C₁₃ = 52.2, and C₂₃ = 33.6 GPa. Despite the different crystal structures and symmetries, the direction-over-averaged Young’s modulus of Si₂N₂O is well explained by the nitrogen content and Young’s moduli of α-SiO₂ and β-Si₃N₄. The anisotropy of sound-wave velocity was investigated, and its origin was examined on the basis of the crystallographic structure. The quasi-isotropic plane for the longitudinal-wave propagation was identified.
Publisher
The Japan Society of Applied Physics
Source Title
Japanese Journal of Applied Physics
Volume (Issue)
57
Page
07LB04
Date of Issued
2018-04-18
Language
English
Handle URL
https://hdl.handle.net/11094/84173
PISSN
00214922
eISSN
13474065
NCID
AA12295836
Relation.isVersionOf
DOI (Publisher Version)
https://doi.org/10.7567/JJAP.57.07LB04
Access Rights
open access
oaire:version
Accepted Manuscript
Category
学術雑誌論文 Journal Article