Phase-field model study of the effect of interface anisotropy on the crystal morphological evolution of cubic metals Original Research Article

An expression is proposed for the anisotropy of interfacial energy of cubic metals, based on the symmetry of the crystal structure. The associated coefficients can be determined experimentally or assessed using computational methods. Calculations demonstrate an average relative error of <3% in comparison with the embedded-atom data for face-centred cubic metals. For body-centred-cubic metals, the errors are around 7% due to discrepancies at the {3 3 2} and {4 3 3} planes. The coefficients for the {1 0 0}, {1 1 0}, {1 1 1} and {2 1 0} planes are well behaved and can be used to simulate the consequences of interfacial anisotropy. The results have been applied in three-dimensional phase-field modelling of the evolution of crystal shapes, and the outcomes have been compared favourably with equilibrium shapes expected from Wulff’s theorem.