Molecular dynamics studies of ultrafast laser-induced phase and structural change in crystalline silicon

Chengjuan Yang, Purdue University, Birck Nanotechnology Center
Yaguo Wang, Purdue University, Birck Nanotechnology Center
Xianfan Xu, Purdue University, Birck Nanotechnology Center

Date of this Version



International Journal of Heat and Mass Transfer Volume 55, Issues 21–22, October 2012, Pages 6060–6066


In this work, thermodynamic phenomena in crystalline silicon irradiated by an ultrafast laser pulse were studied using the method of molecular dynamics simulations. The Stillinger-Weber potential was used to model the crystalline silicon. The temperature development in silicon when heated by an ultrafast laser pulse was tracked. Melting and resolidification processes and the resulting structural change were investigated. Radial Distribution Functions were used to track the liquid-amorphous interface during resolidification. It was found that the temperature at the solid-liquid interface could deviate from the equilibrium melting temperature by several hundred degrees. After the melted layer was solidified, some melted material became crystalline and the rest of the material remained in an amorphous state. The difference in the final state was associated with the rate of resolidification and both of the qualitative and quantitative analyses of the relationship between the final atom structure and resolidification rate were made. (C) 2012 Elsevier Ltd. All rights reserved.


Nanoscience and Nanotechnology