Measuring kinetic coefficients by molecular dynamics simulation of zone melting.
Molecular dynamics simulations are performed to measure the kinetic coefficient at the solid-liquid interface in pure gold. Results are obtained for the (111), (100), and (110) orientations. Both Au(100) and Au(110) are in reasonable agreement with the law proposed for collision-limited growth. For Au(111), stacking fault domains form, as first reported by Burke, Broughton, and Gilmer [J. Chem. Phys. 89, 1030 (1988)]. The consequence on the kinetics of this interface is dramatic: the measured kinetic coefficient is three times smaller than that predicted by collision-limited growth. Finally, crystallization and melting are found to be always asymmetrical and here again the effect is much more pronounced for the (111) orientation.
Celestini
Franck
F
Laboratoire Matériaux et Microélectronique de Provence, Université d'Aix-Marseille III and CNRS, Faculté des Sciences et Techniques de Saint-Jérôme, Case 151, 13397 Marseille Cedex 20, France. celest@12mp.u-3mrs.fr
Debierre
Jean-Marc
JM