Evaluating the ability to form single crystal

Abstract

Design of crystal materials requires predicting the ability of bulk materials to form single crystals, challenging current theories of material design. By introducing a concept of condensing potential (CP), it is shown via vast simulations of crystal growth for fcc (Ni, Cu, Al, Ar) and hcp (Mg), that materials with larger CP can grow into perfect single crystal more easily. Due to the simplicity of the calculation of CP, this method might prove a convenient way to evaluate the ability of materials to form single crystal.