分子动力学
渗透(HVAC)
材料科学
多孔性
多孔硅
基质(化学分析)
硅
动力学(音乐)
碳纤维
复合材料
化学
物理
计算化学
冶金
复合数
声学
作者
Ana L. Melchor,C. Camas,F. González,H. Vilchis
标识
DOI:10.1016/j.commatsci.2024.112949
摘要
In this work, a porous silicon matrix (PSm) and its functionalization with carbon atoms are modeled by molecular dynamics (MD); the simulation is correlated experimentally to analyze the model results. Computationally, the Tersoff potential for the silicon carbon system is used to build a model by MD using Large-scale Atomic/Molecular Massively Parallel Simulator free-source code (LAMMPS). First, a model of a PSm with an aleatory distributed macroporous was built; then, C atoms were injected into the PSm model to functionalize the matrix; finally, the model shows the functionalization of the PSm, forming carbon-silicon composites, which are Si clusters surrounded by C atoms. Experimentally, PSm was fabricated using samples of a p-type crystalline silicon wafer by electrochemical etching. A colloidal suspension of graphene oxide (GOs) was used as a source of carbon atoms: the GOs was added to the electrolyte, during the etching process, to functionalize the PSm with C atoms. AFM images show that the PSm pores are not obstructed after functionalization. Carbon-silicon composites were formed into the PSm samples according to X-ray diffraction and EDS characterizations. The results of the modeling agree with the results of the experiments.
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