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Journal of Computational Electronics
Erschienen in: Journal of Computational Electronics 4/2018

03.09.2018

First-principles calculations on phase transformation and elastic properties of CuO under pressure

verfasst von: Bixia Yao, Xiaolong Zhou, Manmen Liu, Jie Yu, Jianchun Cao, Lihui Wang

Erschienen in: Journal of Computational Electronics | Ausgabe 4/2018

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Abstract

The crystal structure, phase transformation, and elastic properties of copper oxide (CuO) are determined using first-principles calculations. The calculated results first predict the phase transformation from monoclinic to cubic structure, which occurs at 29.32 GPa, and the high-pressure phase is identified as cubic CuO. With increasing pressure, the variations of the elastic constant Cij, bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio υ, the ratio of the bulk to shear modulus B/G, and normalized primitive cell volume V/V0 are investigated. Our results show that the pressure has a positive effect firstly and then negative effect on the ductility of monoclinic CuO, but results in the opposite of hardness. Moreover, we find that the structural abnormality of monoclinic CuO may be existing at pressures of 15 GPa.
Vorheriger Artikel First principles study of structural and electronic properties of BNNTs
Nächster Artikel Computational characterization of a-Si:H/c-Si interfaces

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Metadaten
Titel
First-principles calculations on phase transformation and elastic properties of CuO under pressure
verfasst von
Bixia Yao
Xiaolong Zhou
Manmen Liu
Jie Yu
Jianchun Cao
Lihui Wang
Publikationsdatum
03.09.2018
Verlag
Springer US
Erschienen in
Journal of Computational Electronics / Ausgabe 4/2018
Print ISSN: 1569-8025
Elektronische ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-018-1244-3

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