Project Abstract:

Apatites are found in everything from natural sources like bone, shells and rocks to materials found in fluorescent light bulbs and treatment of industrial and nuclear wastes. We have used computational methods to study the energetics and crystal structure of fluorapatite as well as starting to study chloro and bromo apatite when placed under pressure. For fluorapatite, when we apply pressures up to 100 GPa, we see a contraction of the cell lattice especially along the a axis while the c axis does not change as dramatically. As expected, the phosphate groups become more tetrahedral with applied pressure. We will continue this work as fluorapatite is replaced with chloro and bromo apatite as well as other possible substitutions both with and without pressure.