Abstract
In this paper, by use of the tight binding recursion method, the effects of doping on the electronic structure and the energy of grain boundary in hydroxyapatite (OHAP) are investigated. Some important energetic information, such as structural energy of atom, interatomic energy and grain boundary energy are calculated. The results show that the crystal structure of OHAP will be stabilized by the substitution of F for OH, and the substitution of CO 3 for PO 4 may result in deficiency of Ca. Doping Na, Mg, Sr, Ba, Ca or Pb into the grain boundary will lower the grain boundary energy. The grain boundary energy will be influenced from doping sensitively, such as Na, Mg, Sr, Ba, Ca or Pb. Especially, the grain boundary energy will be lowered dramatically by doping with Pb.
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