Investigation on the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates via first‐principles calculations

Abstract Calcium carbonate (CaCO 3 ) 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. CaCO 3 · x H 2 O ( x = 1/2, 1 and 6) are determined dynamically stable phases by phonon spectrum, but the Gibbs energy of reaction of CaCO 3 ·1/2H 2 O is higher than other calcium carbonate hydrates. That is why CaCO 3 ·1/2H 2 O is hard to synthesize in the experiments. In addition, the optical and mechanical properties of CaCO 3 · x H 2 O ( x = 1/2, 1 and 6) are expounded in detail. It shows that the CaCO 3 ·1/2H 2 O 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.