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Title: Energetics of Sn 2+ isomorphic substitution into hydroxylapatite: First-principles predictions

In this study, the energetics of Sn 2+ substitution into the Ca 2+ sublattice of hydroxylapatite (HA), Ca 10(PO 4) 6(OH) 2, has been investigated within the framework of density functional theory. Calculations reveal that Sn 2+ incorporation via coupled substitutions at Ca(II) sites is energetically favourable up to a composition of Sn 6Ca 4(PO 4) 6(OH) 2, and further substitutions at Ca(I) sites proceed once full occupancy of Ca(II) sites by Sn 2+ is achieved. Compositions of Sn xCa 10–x(PO 4) 6(OH) 2 (x = 4–9) are predominant, with an optimal stoichiometry of Sn 8Ca 2(PO 4) 6(OH) 2, and Sn-substituted HA follows approximately Vegard's law across the entire composition range.
Authors:
 [1] ;  [2]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Report Number(s):
SAND2016-8654J
Journal ID: ISSN 2046-2069; RSCACL; 647131
Grant/Contract Number:
AC04-94AL85000
Type:
Accepted Manuscript
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 109; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1335060

Weck, Philippe F., and Kim, Eunja. Energetics of Sn2+ isomorphic substitution into hydroxylapatite: First-principles predictions. United States: N. p., Web. doi:10.1039/C6RA22249H.
Weck, Philippe F., & Kim, Eunja. Energetics of Sn2+ isomorphic substitution into hydroxylapatite: First-principles predictions. United States. doi:10.1039/C6RA22249H.
Weck, Philippe F., and Kim, Eunja. 2016. "Energetics of Sn2+ isomorphic substitution into hydroxylapatite: First-principles predictions". United States. doi:10.1039/C6RA22249H. https://www.osti.gov/servlets/purl/1335060.
@article{osti_1335060,
title = {Energetics of Sn2+ isomorphic substitution into hydroxylapatite: First-principles predictions},
author = {Weck, Philippe F. and Kim, Eunja},
abstractNote = {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.},
doi = {10.1039/C6RA22249H},
journal = {RSC Advances},
number = 109,
volume = 6,
place = {United States},
year = {2016},
month = {11}
}