Measuring kinetic coefficients by molecular dynamics simulation of zone melting
Abstract
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.
- Publication:
-
Physical Review E
- Pub Date:
- April 2002
- DOI:
- 10.1103/PhysRevE.65.041605
- arXiv:
- arXiv:cond-mat/0201371
- Bibcode:
- 2002PhRvE..65d1605C
- Keywords:
-
- 81.10.-h;
- 81.30.Fb;
- 68.08.-p;
- 02.70.Ns;
- Methods of crystal growth;
- physics of crystal growth;
- Solidification;
- Liquid-solid interfaces;
- Molecular dynamics and particle methods;
- Condensed Matter - Materials Science
- E-Print:
- 8 pages, 9 figures (for fig. 8 : celest@l2mp.u-3mrs.fr). Accepted for publication in Phys. Rev. E