Nucleation and crystallization process of silicon using Stillinger-Weber potential

Details Nucleation and crystallization process of silicon using Stillinger-Weber potential Nucleation and crystallization process of silicon using Stillinger-Weber potential

2004-10-14

arxiv.org/abs/cond-mat/0410348v1

Physics

Condensed Matter

Materials Science

21 pages

Scientific paper

10.1103/PhysRevB.71.094102

We study the homogeneous nucleation process in Stillinger-Weber silicon in the NVT ensemble. A clear first-order transition from the liquid to crystal phase is observed thermodynamically with kinetic and structural evidence of the transformation. At 0.75 T_m, the critical cluster size is about 175 atoms. The lifetime distribution of clusters as a function of the maximum size their reach follows an inverse gaussian distribution as was predicted recently from the classical theory of nucleation (CNT). However, while there is a qualitative agreement with the CNT, the free energy curve obtained from the simulations differs significantly from the theoretical predictions, suggesting that the low-density liquid phase found recently could play a role in the nucleation process.

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