Abstract
Atomic scale local density functional simulations and configurational averaging are used to predict the energies and lattice parameters associated with mixed calcium/strontium fluorapatites, Ca x Sr 10− x (PO 4) 6F 2. In particular, the partition of Sr 2+ and Ca 2+ ions between the 6 h and 4 f cation sites is established across the entire compositional range. Lattice parameters and lattice volume are also analyzed as a function of Ca 2+ to Sr 2+ concentration and their cation site distribution. The predicted internal energy of mixing between the end members is used to discuss the available experimental data.
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