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

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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.

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Acknowledgements

This study is funded by the National Natural Science Foundation of China (Grant No. 51361016) and the Key Project of Science and Technology of Yunnan Province (2017FA027).

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Authors and Affiliations

  1. Faculty of Material Science and Engineering, Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming, 650093, People’s Republic of China

    Bixia Yao, Xiaolong Zhou, Jie Yu & Jianchun Cao

  2. State Key Laboratory of Rare Precious Metals Comprehensive Utilization of New Technologies, Kunming, 650106, People’s Republic of China

    Manmen Liu

  3. Guilin Key Laboratory of Microelectronic Electrode Materials and Biological Nanomaterials, China Nonferrous Metal (Guilin) Geology and Mining Co., Ltd, Guilin, 541004, People’s Republic of China

    Lihui Wang

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  1. Bixia Yao
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  2. Xiaolong Zhou
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  5. Jianchun Cao
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Correspondence to Xiaolong Zhou.

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Yao, B., Zhou, X., Liu, M. et al. First-principles calculations on phase transformation and elastic properties of CuO under pressure. J Comput Electron 17, 1450–1456 (2018). https://doi.org/10.1007/s10825-018-1244-3

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