Energetics of Sn2+ isomorphic substitution into hydroxylapatite: First-principles predictions
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. of Nevada, Las Vegas, NV (United States)
In this study, the energetics of Sn2+ substitution into the Ca2+ sublattice of hydroxylapatite (HA), Ca10(PO4)6(OH)2, has been investigated within the framework of density functional theory. Calculations reveal that Sn2+ incorporation via coupled substitutions at Ca(II) sites is energetically favourable up to a composition of Sn6Ca4(PO4)6(OH)2, and further substitutions at Ca(I) sites proceed once full occupancy of Ca(II) sites by Sn2+ is achieved. Compositions of SnxCa10–x(PO4)6(OH)2 (x = 4–9) are predominant, with an optimal stoichiometry of Sn8Ca2(PO4)6(OH)2, and Sn-substituted HA follows approximately Vegard's law across the entire composition range.
- Research Organization:
- Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1335060
- Report Number(s):
- SAND2016-8654J; 647131
- Journal Information:
- RSC Advances, Journal Name: RSC Advances Journal Issue: 109 Vol. 6; ISSN 2046-2069; ISSN RSCACL
- Publisher:
- Royal Society of ChemistryCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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