Mechanical and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under high pressure from first principles | |
Miao Nan-Xi; Pu Chun-Ying; He Chao-Zheng; Zhang Fei-Wu; Lu Cheng; Lu Zhi-Wen; Zhou Da-Wei | |
2014 | |
发表期刊 | Chinese Physics B
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卷号 | 23期号:12页码:127101-8 |
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. |
关键词 | Sic2n4 density Functional Theory debye Temperature elastic Anisotropy |
收录类别 | EI |
语种 | 英语 |
文献类型 | 期刊论文 |
条目标识符 | http://ir.gyig.ac.cn/handle/42920512-1/9272 |
专题 | 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. |
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