Theoretical investigation on the electronic structure,elastic properties, and intrinsic ha

Theoretical investigation on the electronic structure,elastic properties, and intrinsic hardness

of Si2N2O

Ding Ying-Chun;Chen Min;Gao Xiu-Ying;Jiang Meng-Heng

【期刊名称】《中国物理：英文版》 【年(卷),期】2012(021)006

【摘要】According to the density functional theory we systematically study the electronic structure,the mechanical properties 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 modulus,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. 【总页数】10页(421-430) 【关键词】

【作者】Ding Ying-Chun;Chen Min;Gao Xiu-Ying;Jiang Meng-Heng 【作者单位】College of Optoelectronics Technology,Chengdu University of

Information

Technology,Chengdu Technology,Chengdu

610225,China;College University

of

of

of

Optoelectronics Information

Technology,Chengdu 610225,China;College Optoelectronics

Technology,Chengdu University of Information Technology,Chengdu 610225,China;College

of

Optoelectronics

Technology,Chengdu

University of Information Technology,Chengdu 610225,China 【正文语种】中文 【中图分类】 【文献来源】

https://www.zhangqiaokeyan.com/academic-journal-cn_chinese-physics-b_thesis/0201251235089.html 【相关文献】

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