Generation of a large structure (105 atoms) of amorphous Si using molecular dynamics
Generation of a large structure (105 atoms) of amorphous Si using molecular dynamics
复制标题
利用分子动力学生成非晶硅的大结构（105 个原子）
DOI：
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发表时间：
1991
期刊：
影响因子：
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通讯作者：
G. J. Morgan
中科院分区：
文献类型：
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作者：
J. Holender;G. J. Morgan
提出了一种产生13824个和110592个原子的非晶态四面体结构的方法。作者采用了Wooten，Winer和Weaire的216个原子的非晶态模型(1985)，并将这些块组装在一起。这个更大的结构用分子动力学进行了退火，然后冷却。利用直接计算的结构因子与试验进行了对比。已经达成了非常好的一致意见。生成的结构与原WWW模型相反，存在配位缺陷。
A method for generating amorphous tetrahedral structures having 13824 and 110592 atoms is presented. The authors took the Wooten, Winer and Weaire amorphous model (1985) of 216 atoms and put together a number of these blocks. This larger structure was annealed using molecular dynamics and then cooled. Comparison with experiment was carried out using the structure factors calculated directly. Very good agreement has been attained. The generated structures contrary to the original www model, contain coordination defects.