The study of synthetic tricalcium phosphate by EPR and DFT methods
https://doi.org/10.26907/mrsej-23201
Abstract
In this research, we propose a model of an impurity nitrogen center in tricalcium phosphate (TCP). This impurity was not intentionally added but was detected by electron paramagnetic resonance (EPR). It was shown that the EPR spectrum of the powder under study is due to two types of such impurity centers, which we attribute to the TCP phase and the admixed hydroxyapatite phase. The parameters of the spin Hamiltonian for the center in TCP obtained using Density Functional Theory (DFT) calculations are close to the experimental ones and allow us to propose a model of a nitrogen-containing center. The temperature dependence of the spin-lattice relaxation rate in the TCP phase is described by a process proportional to T2.35 in the temperature range from 10 to 300 K
Supporting agencies: This work was funded by the subsidy allocated to Kazan Federal University for the state assignment FZSM-2023-0012
About the Authors
D. V. Shurtakova
Kazan Federal University
Russian Federation
Russian Federation
Kremlevskaya 18, Kazan 420008
G. V. Mamin
Kazan Federal University
Russian Federation
Russian Federation
Kremlevskaya 18, Kazan 420008
M. R. Gafurov
Kazan Federal University
Russian Federation
Russian Federation
Kremlevskaya 18, Kazan 420008
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Review
For citations:
Shurtakova D.V., Mamin G.V., Gafurov M.R. The study of synthetic tricalcium phosphate by EPR and DFT methods. Magnetic Resonance in Solids. 2023;25(2):23201 (7pp.). https://doi.org/10.26907/mrsej-23201
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