Publications
Atomistic models for scintillator discovery
A2BLnX6 elpasolites (A, B: alkali; Ln: lanthanide; X: halogen), LaBr3 lanthanum bromide, and AX alkali halides are three classes of the ionic compound crystals being explored for {gamma}-ray detection applications. Elpasolites are attractive because they can be optimized from combinations of four different elements. One design goal is to create cubic crystals that have isotropic optical properties and can be grown into large crystals at lower costs. Unfortunately, many elpasolites do not have cubic crystals and the experimental trial-and-error approach to find the cubic elpasolites has been prolonged and inefficient. LaBr3 is attractive due to its established good scintillation properties. The problem is that this brittle material is not only prone to fracture during services, but also difficult to grow into large crystals resulting in high production cost. Unfortunately, it is not always clear how to strengthen LaBr3 due to the lack of understanding of its fracture mechanisms. The problem with alkali halides is that their properties decay rapidly over time especially under harsh environment. Here we describe our recent progress on the development of atomistic models that may begin to enable the prediction of crystal structures and the study of fracture mechanisms of multi-element compounds.