Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations
Wang Yong-Liang(王永亮)a) , Ai Qiong(艾琼)b), Chen Xiang-Rong(陈向荣)a)b)c)†, and Cai Ling-Cang(蔡灵仓)d)
a College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China; d Laboratory for Shock Wave and Detonation Physics Research, Chinese Academy of Engineering Physics, Mianyang 621900, China
Abstract The lattice parameter, bulk modulus and its pressure derivative of the wurtzite-type aluminium nitride (w-AlN) are investigated by using the Cambridge Serial Total Energy Package (CASTEP) program in the framework of Density Functional Theory (DFT). The calculated results are in good agreement with the available experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters $a/a_{0}$ and $ c/c_{0}$, axial ratio $c/a$, normalized primitive-cell volume $V/V_{0}$, Debye temperature ${\it\Theta} _{\rm D} $ and heat capacity $C_{\rm V}$ on pressure $P $ and temperature $ T$ are obtained. It is found that the interlayer covalent interactions (Al-N bonds) are more (even a little) sensitive to temperature and pressure than intralayer ones (N--N bonds), which gives rise to a little lattice anisotropy in the w-AlN.
(Elasticity and anelasticity, stress-strain relations)
Fund: Project
supported by the National Natural Science Foundation of China (Grant
No~10576020).
Cite this article:
Wang Yong-Liang(王永亮), Ai Qiong(艾琼), Chen Xiang-Rong(陈向荣), and Cai Ling-Cang(蔡灵仓) Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations 2007 Chinese Physics 16 3783
Electronic, thermodynamic and elastic properties of pyrite RuO2 Yang Ze-Jin (杨则金), Guo Yun-Dong (郭云东), Wang Guang-Chang (王光昶), Li Jin (李劲), Dai Wei (戴伟), Liu Jin-Chao (刘锦超), Cheng Xin-Lu (程新路), Yang Xiang-Dong (杨向东). Chin. Phys. B, 2009, 18(11): 4981-4987.
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