Investigation on the stability,electronic, optical,and mechanical properties of novel calcium carbonate hydrates via first-principles calculations |
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Authors: | Yunxuan Zhou Qianli Liu Mingyu Hu Gengsen Xu Ruiju Xu Xiaoyu Chong Jing Feng |
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Institution: | 1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, China;2. National and Local Joint Engineering Research Center of Advanced Titanium and Titanium Alloys, Luoyang Ship Material Research Institute, Luoyang, China;3. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, China
School of Engineering, Brown University, Providence, Rhode Island, USA |
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Abstract: | Calcium carbonate (CaCO3) is an inorganic compound which is widely used in industry, chemistry, construction, ocean acidification, and biomineralization due to its rich constituent on earth and excellent performance, in which calcium carbonate hydrates are important systems. In Zou et al's work (Science, 2019, 363, 396-400), they found a novel calcium carbonate hemihydrate phase, but the structural stability, optical, and mechanical properties have not been studied. In this work, the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates were investigated by using the first-principles calculations using density functional theory. CaCO3·xH2O (x = 1/2, 1 and 6) are determined dynamically stable phases by phonon spectrum, but the Gibbs energy of reaction of CaCO3·1/2H2O is higher than other calcium carbonate hydrates. That is why CaCO3·1/2H2O is hard to synthesize in the experiments. In addition, the optical and mechanical properties of CaCO3·xH2O (x = 1/2, 1 and 6) are expounded in detail. It shows that the CaCO3·1/2H2O has the largest bulk modulus, shear modulus, and Young's modulus with the values 60.51 GPa, 36.56 GPa, and 91.28 GPa. This work will provide guidance for experiments and its applications, such as biomineralization, geology, and industrial processes. |
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Keywords: | calcium carbonate hydrates first-principles calculations mechanical properties optical properties phonon |
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