Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field

被引：207

作者：

Buehler, MJ

van Duin, ACT

Goddard, WA

机构：

[1] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA

[2] MIT, Dept Civil & Environm Engn, Cambridge, MA 02139 USA

来源：

PHYSICAL REVIEW LETTERS | 2006年 / 96卷 / 09期

关键词：

D O I：

10.1103/PhysRevLett.96.095505

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We report a study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field is used for several thousand atoms near the crack tip, while more than 100 000 atoms are described with a nonreactive force field. ReaxFF is completely derived from quantum mechanical calculations of simple silicon systems without any empirical parameters. Our results reproduce experimental observations of fracture in silicon including changes in crack dynamics for different crack orientations.

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页码：1 / 4

页数：4

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