シリコンのアモルファス-結晶界面の構造/力学的特性 : 分子動力学的アプローチ

概要

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Interface energy and stress at amorphous-crystal interface are important quantities which reflect the microstructure of polycrytalline thin films. In this paper, we study well-relaxed amorphous-crystal interface with molecular dynamics simulation and propose a new method to provide these quantities by using several order-parameters to evaluate atomistic microstructure. We obtain values of the interface energy, 0.29±0.08 J/m^2 and 0.33±0.08 J/m^2 for (100) and (111) plane, respectively, which are good agreement with experimental data. We also find that these interface properties are strongly influenced by structural relaxation. We show that the dependence of the interface energy on the crystal orientation is small, and that the interface stress involves the scattering across a broad range. Critical nucleus size estimated from the interface energy is slightly smaller than that estimated by direct molecular dynamics simulation for homogeneous nucleation. This disagreement is thought to be attributed to the continuum approximation of the classical nucleation theory applied to the small cluster.
一般社団法人日本機械学会の論文
2005-01-25