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Ab initio quantum mechanical (QM) calculations were employed to study the crystal structure and elastic properties of carbonated apatite (CAp). Two locations for the carbonate ion in the apatite lattice were considered: carbonate substituting for OH − ion (type-A), and for PO 43− ion (type-B) with possible charge compensation mechanisms. A combined type-AB substitution (two carbonate...
Electrochemical cathodic deposition has been widely employed for fabrication of Ca–P films onto surface of titanium. However, systematical and theoretical analyses for this process are rarely reported. In this study, a model of Ca–P nucleation for electrochemical deposition process was proposed based on classical crystallization theories of thermodynamics and kinetics. The obtained results from this...
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