Toward the comparison of rare earth element and actinide behavior in materials: a computational study of Ce- and U-bearing britholites.


We present a computational investigation into the nature of bonds formed by f-elements in materials. The paper presents an example of the incorporation of rare earth elements (REE) and actinides in minerals derived from fluorapatite: Ca(10)(PO(4))(6)F(2). These minerals, called britholites, allow many substitutions on all three Ca, P, and F sites and are… (More)


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