Optimization of large amorphous silicon and silica structures for molecular dynamics simulations of energetic impacts

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

卷:269

Article; Proceedings Paper

Samela, Juha^1,2  Norris, Scott A.³  Nordlund, Kai^1,2  Aziz, Michael J.⁴ 

[1] Univ Helsinki, Dept Phys, FI-00014 Helsinki, Finland

[2] Univ Helsinki, Helsinki Inst Phys, FI-00014 Helsinki, Finland

[3] So Methodist Univ, Dallas, TX 75205 USA

[4] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA

关键词: Molecular-dynamics simulation;    Silicon;    Silica;    Amorphous network;   

DOI  :  10.1016/j.nimb.2010.11.017

来源: Elsevier

【 摘 要 】

A practical method to create optimized amorphous silicon and silica structures for molecular dynamics simulations is developed and tested. The method is based on the Wooten, Winer, and Weaire algorithm and combination of small optimized blocks to larger structures. The method makes possible to perform simulations of either very large cluster hypervelocity impacts on amorphous targets or small displacements induced by low energy ion impacts in silicon. (C) 2010 Elsevier B.V. All rights reserved.

【 授权许可】

Free