Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations

D Buta and M Asta and JJ Hoyt, JOURNAL OF CHEMICAL PHYSICS, 127, 074703 (2007).

DOI: 10.1063/1.2754682

Nonequilibrium molecular dynamics simulations are applied to the investigation of step-flow kinetics at crystal-melt interfaces of silicon, modeled with the Stillinger-Weber potential Phys. Rev. B 31, 5262 (1985). Step kinetic coefficients are calculated from crystallization rates of interfaces that are vicinals of the faceted (111) orientation. These vicinal interfaces contain periodic arrays of bilayer steps, and they are observed to crystallize in a step-flow growth mode at undercoolings lower than 40 K. Kinetic coefficients for both 110 and 121 oriented steps are determined for several values of the average step separation, in the range of 7.7-62.4 A. The values of the step kinetic coefficients are shown to be highly isotropic, and are found to increase with increasing step separation until they saturate at step separations larger than similar to 50 A. The largest step kinetic coefficients are found to be in the range of 0.7-0.8 m/(sK), values that are more than five times larger than the kinetic coefficient for the rough (100) crystal-melt interface in the same system. The dependence of step mobility on step separation and the relatively large value of the step kinetic coefficient are discussed in terms of available theoretical models for crystal growth kinetics from the melt. (c) 2007 American Institute of Physics.

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