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Investigation on the stability, electronic, optical and mechanical properties of novel calcium carbonate hydrates via first-principles calculations
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  • Yunxuan Zhou,
  • Mingyu Hu,
  • Gengsen Xu,
  • Ruiju Xu,
  • Xiaoyu Chong,
  • Jing Feng
Yunxuan Zhou
Kunming University of Science and Technology,
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Mingyu Hu
Faculty of Materials Science and Engineering, Kunming University of Science and Technology
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Gengsen Xu
Kunming University of Science and Technology
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Ruiju Xu
Kunming University of Science and Technology
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Xiaoyu Chong
Pennsylvania State University
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Jing Feng
Kunming University of Science and Technology
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Peer review status:ACCEPTED

16 Dec 2019Submitted to International Journal of Quantum Chemistry
17 Dec 2019Submission Checks Completed
17 Dec 2019Assigned to Editor
24 Dec 2019Reviewer(s) Assigned
14 Feb 2020Review(s) Completed, Editorial Evaluation Pending
24 Feb 2020Editorial Decision: Revise Minor
03 Mar 20201st Revision Received
03 Mar 2020Submission Checks Completed
03 Mar 2020Assigned to Editor
06 Mar 2020Reviewer(s) Assigned
06 Mar 2020Review(s) Completed, Editorial Evaluation Pending
06 Mar 2020Editorial Decision: Accept

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 Z.Y. Zou et al’s work (Science, 2019, 363, 396–400), they found a novel calcium carbonate hemihydrate phase, but the structure stability, optical and mechanical properties has 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 within density functional theory (DFT). 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’s why the 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, Young’s modulus with the values 60.51, 36.56 and 91.28 GPa with respect to other two calcium carbonate hydrates investigated in this paper. This work will provide guidance for experiments and its applications, such as biomineralization, geology, and industrial processes.