4.7 Article

Towards an improved understanding of the ?-TCP crystal structure by means of ?checkerboard? atomistic simulations

Journal

JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
Volume 43, Issue 8, Pages 3746-3754

Publisher

ELSEVIER SCI LTD
DOI: 10.1016/j.jeurceramsoc.2023.02.036

Keywords

?-TCP; Crystal structure; Atomistic simulations; Molecular dynamics; Synthetic bone graft substitute

Ask authors/readers for more resources

The variation in biological responses to beta-TCP implants reported in literature may be attributed to subtle differences in the beta-TCP crystal structure. In this study, 12 pairs of unit cells with different Ca(4) site occupancies were combined in different checkerboard patterns to better understand the ordering of this site. Atomistic simulations revealed the lowest energy configurations, showing that the previously published low energy configuration is not the most stable one in larger supercells. The findings can guide future simulation studies in explaining the Ca(4) site occupancy in the beta-TCP crystal structure.
The large variability of biological responses to beta-TCP implants reported in the literature could possibly be related to subtle differences in the beta-TCP crystal structure. The structure contains one partially occupied site Ca(4). In order to better understand the ordering of this site, 12 pairs of unit cells with different Ca(4) site occupancies were combined in different checkerboard patterns with an average occupancy of 3. Atomistic simulations were conducted to identify the lowest energy configurations. The previously published low energy configuration is not the most stable one when considering a larger supercell. Plotting the 662 simulation outputs by lattice parameters a or c versus relative lattice energy revealed clusters of high density which are composed of configurations with predominant motifs of Ca(4) occupancy. The tools introduced in this study can be applied in future simulation studies to better explain the Ca(4) site occupancy in the beta-TCP crystal structure.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.7
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available