Simulations of crystal growth from Lennard-Jones melt: Detailed measurements of the interface structure

Simulations of crystal growth from the melt are performed, using the Lennar d-Jones potential. Growth of the (100), (111), and (110) faces of the fcc c rystal from its melt are simulated. The measured growth rates show that the kinetic coefficient of the (100) face is about twice as high as that of th e (111) and (110) faces, which have comparable kinetic coefficients. In ord er to perform measurements of the interface structure during growth, an ord er parameter is defined that discriminates between solid and liquid like pa rticles on the basis of the symmetry properties of the local environment. T he measurements show that the interface width for the three orientations is similar and does not increase appreciably with undercooling. The differenc e in occupation fraction in the layers in the interfacial region explains t he larger kinetic coefficient found for the (100) face. (C) 1999 American I nstitute of Physics. [S0021-9606(99)70134-0].