Molecular dynamics study of homogeneous crystal nucleation in amorphous silicon

We successfully simulated homogeneous crystal nucleation in well-relaxed amorphous silicon by using molecular dynamics. The critical nucleus size evaluated by structural parameters such as potential energy, ring statistics, and bond-angle deviation, amounted to about 30–50 atoms. The shape of nucleu...

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Bibliographic Details
Published in:Journal of crystal growth 2005-01, Vol.274 (1), p.47-54
Main Authors: Izumi, S., Hara, S., Kumagai, T., Sakai, S.
Format: Article
Language:English
Subjects:
A1. Computer simulation
A1. Interfaces
A1. Molecular dynamics
A1. Nucleation
B2. Semiconducting silicon
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Equations of state, phase equilibria, and phase transitions
Exact sciences and technology
General studies of phase transitions
Materials science
Methods of crystal growth
physics of crystal growth
Nucleation
Physics
Theory and models of crystal growth
physics of crystal growth, crystal morphology and orientation
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Summary:We successfully simulated homogeneous crystal nucleation in well-relaxed amorphous silicon by using molecular dynamics. The critical nucleus size evaluated by structural parameters such as potential energy, ring statistics, and bond-angle deviation, amounted to about 30–50 atoms. The shape of nucleus was nearly spherical. The results agree with the experimental data very well.
ISSN:0022-0248
1873-5002
DOI:10.1016/j.jcrysgro.2004.09.087