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First-principles investigation of elastic and thermodynamic properties of SiCN under pressure
Jinhuan Jia;  Dawei Zhou;  Jie Zhang;  Feiwu Zhang;  Zhiwen Lu;  Chunying Pu
2014
发表期刊Computational Materials Science
卷号95页码:228-234
摘要

The structural and thermodynamic properties of the hexagonal, tetragonal, and orthorhombic phases of SiCN under high pressure are investigated by first-principles study based on the pseudo-potential plane-wave density functional theory method. The calculated equilibrium lattice constants, bulk modulus and elastic constants at zero pressure agree well with the previous theoretical values. The t-SiCN exhibits an indirect band gap with a value of 1.67 eV. It is found that with increasing pressure, the Debye temperature ΘD of the o-SiCN and h-SiCN increase, whereas the one of the t-SiCN decreases. Furthermore, the o-SiCN is found to be a brittle material up to 60 GPa, while for t-SiCN and h-SiCN, the change from the brittle to ductile state occurs at about 17.04 GPa and 40.55 GPa, respectively. The calculated anisotropy factors demonstrate that both the o-SiCN and h-SiCN have a weak anisotropy up to 60 GPa, while the t-SiCN exhibits a high degree of anisotropy in shear but only a small anisotropy in compressibility. The ideal tensile and shear strength at large strains of the three phases are examined to further understand the microscopic mechanism of the structural deformation. It is found that all the SiCN compounds have a low ideal strength within 40 GPa, revealing that they may not be intrinsically superhard.

关键词Sicn first-principles elastic Constants elastic Anisotropy
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.gyig.ac.cn/handle/42920512-1/9395
专题矿床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.Department of Electrical and Electronic Engineering, Xian Jiaotong Liverpool University, Xian 215123, China
3.Nanochemistry Research Institute, Curtin University, Perth, WA 6845, Australia
4.State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550002, China
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Jinhuan Jia;Dawei Zhou;Jie Zhang;Feiwu Zhang;Zhiwen Lu;Chunying Pu. First-principles investigation of elastic and thermodynamic properties of SiCN under pressure[J]. Computational Materials Science,2014,95:228-234.
APA Jinhuan Jia;Dawei Zhou;Jie Zhang;Feiwu Zhang;Zhiwen Lu;Chunying Pu.(2014).First-principles investigation of elastic and thermodynamic properties of SiCN under pressure.Computational Materials Science,95,228-234.
MLA Jinhuan Jia;Dawei Zhou;Jie Zhang;Feiwu Zhang;Zhiwen Lu;Chunying Pu."First-principles investigation of elastic and thermodynamic properties of SiCN under pressure".Computational Materials Science 95(2014):228-234.
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