An atomistic reconstruction of the nanostructure of pyrolitic carbons guided by HRTEM data
An atomistic reconstruction of the nanostructure of pyrolitic carbons guided by HRTEM data
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HRTEM 数据引导的热解碳纳米结构的原子重建
DOI：
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发表时间：
2009
期刊：
影响因子：
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通讯作者：
G. Vignoles
中科院分区：
文献类型：
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作者：
Jean;Jean;C. Germain;P. Weisbecker;G. Vignoles
提出了一种生成致密纳米结构碳原子模型的新方法。该方法基于HRTEM图像的统计分析及其通过约束下图像合成的三维扩展。然后，生成的 3D 图像充当外部电势，使原子在传统的模拟退火模拟过程中优先沉积在白色区域上。将该方法应用于两种层状热解碳（其无序程度不同）的情况，凸显了该方法的前景。
A new method for the generation of atomistic models of dense nanotextured carbons is presented. This method is based on the statistical analysis of HRTEM images and their threedimensional extension through image synthesis under constraint. The resulting 3D images then serve as an external potential bringing the atoms to settle preferentially on the white areas during a conventional simulated annealing simulation. Application of this method to the case of two laminar pyrocarbons, differing in their degree of disorder, highlights the promising nature of this approach.