Predicting Physical Properties of Tetragonal, Monoclinic and Orthorhombic $M_{3}$N$_{4}$ ($M$=C, Si, Sn) Polymorphs via First-Principles Calculations
Yu-Ping Cang, Shuai-Bin Lian** , Hui-Ming Yang, Dong Chen
College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000
Abstract ：The recently discovered tetragonal, monoclinic and orthorhombic polymorphs of $M_{3}$N$_{4}$ ($M$=C, Si, Sn) are investigated by using first-principles calculations. A set of anisotropic elastic quantities, i.e., the bulk and shear moduli, Young's modulus, Poisson ratio, $B/G$ ratio and Vickers hardness of $M_{3}$N$_{4}$ ($M$=C, Si, Sn) are predicted. The quasi-harmonic Debye model, assuming that the solids are isotopic, may lead to large errors for the non-cubic crystals. The thermal effects are obtained by the traditional quasi-harmonic approach. The dependences of heat capacity, thermal expansion coefficient and Debye temperature on temperature and pressure are systematically discussed in the pressure range of 0–10 GPa and in the temperature range of 0–1100 K. More importantly, o-C$_{3}$N$_{4}$ is a negative thermal expansion material. Our results may have important consequences in shaping the understanding of the fundamental properties of these binary nitrides.
收稿日期: 2016-01-11
出版日期: 2016-06-30
:
63.20.dk
(First-principles theory)
77.84.Bw
(Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.)
65.40.Ba
(Heat capacity)
65.40.-b
(Thermal properties of crystalline solids)
引用本文:
. [J]. 中国物理快报, 2016, 33(06): 66301-066301.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/33/6/066301
或
https://cpl.iphy.ac.cn/CN/Y2016/V33/I06/66301
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2016, Vol. 33 
