Abstract
This article reports data on the vibrational (Raman and Infrared) behavior of hydroxylapatite [OHAp, Ca10(PO4)6(OH)2, space group P63] under mechanical stress, which were discussed in details in the work of Ulian and Valdrè (2017) [1]. The dataset has been obtained by ab initio quantum mechanical means, by employing Density Functional Theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces.
Highlights
Dataset on the piezo-spectroscopic behaviour of hydroxylapatite: Effect of mechanical stress on the Raman and Infrared vibrational bands from ab initio quantum mechanical simulations
The dataset has been obtained by ab initio quantum mechanical means, by employing Density Functional Theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces
Quantum mechanical simulations at the Density Functional Theory (DFT)/B3LYP level of theory, including dispersive forces contributions (CRYSTAL14 code) Raw, analyzed Starting geometry taken from previous DFT simulations [2]
Summary
Equilibrium and deformed (strained) OHAp models were realized and geometrically optimized, and the stress for each deformation was calculated according to stress-strain formulations. Four unit cell configurations (two in expansion, δ 1⁄4 − 0.04 and δ 1⁄4 − 0.02, and two in compression, δ 1⁄4 þ 0.02 and δ 1⁄4 þ 0.04) were geometrically optimized for each considered strain (ε1, ε3, ε4), resulting in twelve deformed structures of OHAp. In the case of normal strain (ε1 and ε3), the unit cell was expanded/contracted by 7 4% and 7 2%, with. − 0.070371 resulting applied stress in the range 7 9 GPa. Symmetry analysis conducted on the deformed geometries revealed that for strain ε1 the OHAp unit cell belongs to space group P21, for strain ε3 to P63 and ε4 to space group P1 (absence of symmetry)
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