Strontium substitution in bioactive calcium phosphates: a first-principles study.

  title={Strontium substitution in bioactive calcium phosphates: a first-principles study.},
  author={Katsuyuki Matsunaga and Hidenobu Murata},
  journal={The journal of physical chemistry. B},
  volume={113 11},
First-principles calculations are performed to investigate atomic and electronic structures of Sr(2+) ions substituting for Ca(2+) in octacalcium phosphate (OCP). The defect formation energies are evaluated from total energies of supercells and ionic chemical potentials of Sr(2+) and Ca(2+) determined under the chemical equilibrium with aqueous solution saturated with hydroxyapatite (HAp). The defect formation energy depends on the solution pH and the substitutional Ca sites in OCP, and the… CONTINUE READING
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The NBS tables of chemical thermodynamic properties

  • D. D. Wagman, W. H. Evans, +5 authors R. L. Nuttall
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