413 Tersoffポテンシャル,TB法,第一原理計算によるシリコンき裂先端場の解析(GS-1 分子動力学法)

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  • 413 Crack-tip Field Analyses of Silicon by Tersoff Potential, Tight-binding method and Ab-initio calculation

説明

Crack-tip field of silicon is analyzed using the molecular dynamics simulation with the empirical Tersoff potential and Tight-binding (TB) method with environment-dependent TB potential. As a result of using the Tersoff potential, the crack-tip tends to round due to its cut-off function. TB calculations show that the anisotropic bond breaking process at the crack-tip is obtained, which is in good agreement with the ab-initio results. It is found that the surface reconstruction on the crack wake plays an important role on this anisotropy.

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