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

► 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.