中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Mechanical and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under high pressure from first principles

文献类型:期刊论文

作者Miao Nan-Xi;  Pu Chun-Ying;  He Chao-Zheng;  Zhang Fei-Wu;  Lu Cheng;  Lu Zhi-Wen;  Zhou Da-Wei
刊名Chinese Physics B
出版日期2014
卷号23期号:12页码:127101-8
关键词Sic2n4 density Functional Theory debye Temperature elastic Anisotropy
英文摘要

First principles calculations are preformed to systematically investigate the electronic structures, elastic and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under pressure. The calculated structural parameters and elastic moduli are in good agreement with the available theoretical values at zero pressure. The elastic constants of the two phases under pressure are calculated by stress—strain method. It is found that both phases satisfy the mechanical stability criteria within 60 GPa. With the increase of pressure, the degree of the anisotropy decreases rapidly in the monoclinic phase, whereas it remains almost constant in the orthorhombic phase. Furthermore, using the hybrid density-functional theory, the monoclinic and orthorhombic phases are found to be wide band-gap semiconductors with band gaps of about 2.85 eV and 3.21 eV, respectively. The elastic moduli, ductile or brittle behaviors, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in both phases are also investigated in detail.

语种英语
源URL[http://ir.gyig.ac.cn/handle/42920512-1/9272]  
专题地球化学研究所_环境地球化学国家重点实验室
作者单位1.College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
2.Nanochemistry Research Institute, Curtin University, Perth, WA-6845, Australia
3.State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550002, China
推荐引用方式
GB/T 7714
Miao Nan-Xi;Pu Chun-Ying;He Chao-Zheng;Zhang Fei-Wu;Lu Cheng;Lu Zhi-Wen;Zhou Da-Wei. Mechanical and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under high pressure from first principles[J]. Chinese Physics B,2014,23(12):127101-8.
APA Miao Nan-Xi;Pu Chun-Ying;He Chao-Zheng;Zhang Fei-Wu;Lu Cheng;Lu Zhi-Wen;Zhou Da-Wei.(2014).Mechanical and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under high pressure from first principles.Chinese Physics B,23(12),127101-8.
MLA Miao Nan-Xi;Pu Chun-Ying;He Chao-Zheng;Zhang Fei-Wu;Lu Cheng;Lu Zhi-Wen;Zhou Da-Wei."Mechanical and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under high pressure from first principles".Chinese Physics B 23.12(2014):127101-8.

入库方式: OAI收割

来源:地球化学研究所

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