Computer simulation of ions doped hydroxyapatite: A brief review

Abstract

A brief review of commonly encountered anions, cations and co-doped HA and Ca-deficient HA was given in the DFT studies. First, the charge compensation mechanism, the preference substitution sites and crystal structure changes of doped HA were described and discussed. And then conclusions were drawn and future challenges were discussed. The review is expected to provide theoretical guidance for the development of bioactive HA with special structures and functions.

Keywords

hydroxyapatite / ionic doping / ca-deficient hydroxyapatite / computer simulation

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