Theoretical investigation on the electronic structure,elastic properties,and intrinsic hardness of Si<sub>2</sub>N<sub>2</sub>O |
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| Authors: | Ding Ying-Chun Chen Min Gao Xiu-Ying and Jiang Meng-Heng |
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| Affiliation: | College of Optoelectronics Technology,Chengdu University of Information Technology |
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| Abstract: | According to the density functional theory we systematically study the electronic structure, the mechanical prop- erties and the intrinsic hardness of Si2N2O polymorphs using the first-principles method. The elastic constants of four Si2N2O structures are obtained using the stress-strain method. The mechanical moduli (bulk modulus, Young’s mod- ulus, and shear modulus) are evaluated using the Voigt–Reuss–Hill approach. It is found that the tetragonal Si2N2O exhibits a larger mechanical modulus than the other phases. Some empirical methods are used to calculate the Vickers hardnesses of the Si2N2O structures. We further estimate the Vickers hardnesses of the four Si2N2O crystal structures, suggesting all Si2N2O phases are not the superhard compounds. The results imply that the tetragonal Si2N2O is the hardest phase. The hardness of tetragonal Si2N2O is 31.52 GPa which is close to values of β-Si3N4 and γ-Si3N4. |
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| Keywords: | elastic property Vickers hardness electronic structure |
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