First-Principle Calculations of Elastic Properties of Wurtzite-Type Aluminum Nitride Under Pressure |
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| Authors: | WANG Yong-Liang CUI Hong-Ling YU Bai-Ru CHEN Xiang-Rong |
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| Institution: | 1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
;2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
;3. International Centre for Materials Physics, the Chinese Academy of Sciences,
Shenyang 110016, China |
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| Abstract: | The elastic properties of the wurtzite-type aluminum nitride (w-AlN) are investigated by ab initio plane-wave pseudopotential density functional theory method. The pressure dependences of the normalized primitive cell volume V/V0, the elastic constants cij, the aggregate
elastic modulus (B, G, E), the Poisson's ratio (ν), and the Debye
temperature ΘD are successfully obtained. From the elastic
constants of the w-AlN under pressure, we find that the w-AlN should be
unstable at higher pressure than 61.33 GPa. |
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| Keywords: | density functional theory elastic properties w-AlN |
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