Doping influence on the ability to form single crystals

Predicting the probability (ability) of materials to form expected regular atomistic arrangement (single crystal) is highly desired to judge the applicability of the newly designed materials, and a theoretical model is developed for this purpose. The model that has been proved successful in predicting the ability of single-component materials to form single crystals is further extended to two-component materials. The prediction can be easily implemented via common ab initio calculations, and may be widely used in general materials design.