An atomistic surface simulation study predicting morphologies and segregation in yttrium lithium fluoride

The aim of this research on the laser material yttrium lithium fluoride (YLiF4) is to provide the first study of its surface structure, morphology and the properties of rare-earth doped surfaces. The study utilises the METADISE computer code to model the surfaces using interatomic potentials. Equilibrium and growth morphologies are predicted and a detailed profile of segregation of rare-earth dopants to the three dominating surfaces is given. The (001), (011) and (112) surfaces dominate the morphology. Rare-earth dopants La to Sm show segregation to these surfaces, with the (112) surface being of particular interest. As this work demonstrates, it is likely to have dopants clustered towards it. ► Computer modelling of solid-state laser YLiF4. ► First description of the surfaces and morphology prediction. ► (001), (011) and (112) indices dominate the morphology. ► Rare-earth dopant segregation profiles show La and Sm are likely to segregate. ► The (112) surface shows strong segregation and therefore of particular interest.