1015 表面ステップを有するシリコン薄膜の引張強度に関する第一原理シミュレーション(OS10. 電子・原子・マルチシミュレーションに基づく材料特性評価,OS11. 材料の組織・強度に関するマルチスケールアナリシス合同ポスターセッション,オーガナイズドセッション講演)

概要

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Investigation of the effect of atomic-level structure on the strength is important not only for understanding the fundamental mechanical properties but also for potential application of materials to nanostructured devices. In this study, simulation of tension of silicon nanofilms with surface steps is carried out using ab initio density functional theory (DFT) calculation to clarify the effect of surface structure on the tensile strength. While the flat surface (without surface steps) does not substantially decrease the tensile strength, surface steps can lead to salient reduction of the tensile strength. The arrangement of Si dimers near the steps affects much the tensile strength and deformation behavior, indicating that the atomic-level structure plays a great role in the surface strength. Hydrogen termination of the surface hinders the surface rebonding, leading to rather brittle rapture.
2010-09-23