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Investigation on the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates via first‐principles calculations
International Journal of Quantum Chemistry ( IF 2.2 ) Pub Date : 2020-03-16 , DOI: 10.1002/qua.26219
Yunxuan Zhou 1 , Qianli Liu 2 , Mingyu Hu 1, 3 , Gengsen Xu 1 , Ruiju Xu 1 , Xiaoyu Chong 1, 4 , Jing Feng 1
Affiliation  

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.

中文翻译:

通过第一性原理计算研究新型碳酸钙水合物的稳定性,电子,光学和机械性能

碳酸钙(CaCO 3)是无机化合物,由于其在地球上的丰富组成和优异的性能而被广泛用于工业,化学,建筑,海洋酸化和生物矿化中,其中碳酸钙水合物是重要的系统。在Zou等人的工作中(Science,2019,363,396-400),他们发现了一种新型的碳酸钙半水合物相,但尚未研究其结构稳定性,光学和机械性能。在这项工作中,通过使用密度泛函理论的第一原理计算,研究了新型碳酸钙水合物的稳定性,电子,光学和机械性能。碳酸钙3 · x H 2 O(x通过声子谱确定动态稳定的相,从而确定CaCO 3 ·1 / 2H 2 O的Gibbs反应能高于其他碳酸钙水合物。这就是为什么的CaCO 3 ·1 / 2H 2 O为很难在实验来合成。此外,详细阐述了CaCO 3 · x H 2 O(x = 1 / 2、1和6)的光学和机械性能。表明CaCO 3 ·1 / 2H 2O具有最大的体积模量,剪切模量和杨氏模量,其值为60.51 GPa,36.56 GPa和91.28 GPa。这项工作将为实验及其应用(例如生物矿化,地质和工业过程)提供指导。
更新日期:2020-04-06
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