Abstract

The size effect of nickel nanoparticles on the process of nickel–graphene composite formation is studied by molecular dynamics. It is shown that the best mixing of single structural elements in the general structure is achieved at high temperatures which cause fluctuations resulting in additional chemical bonds between graphene flakes. However, particle size is one of the most important structural factors affecting the composite structure: larger nanoparticles maintain their spherical shape even at high temperatures and prevent the formation of a uniform composite structure. The obtained results enrich our understanding of processes underlying the formation of composites based on crumpled graphene and metal nanoparticles.

中文翻译：

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金属纳米颗粒的大小是形成镍-石墨烯复合材料的决定性因素：分子动力学

摘要

通过分子动力学研究了镍纳米颗粒对镍-石墨烯复合材料形成过程的尺寸效应。结果表明，一般结构中单个结构元素的最佳混合是在高温下实现的，这会导致波动，从而导致石墨烯薄片之间产生额外的化学键。然而，粒径是影响复合结构的最重要的结构因素之一：较大的纳米粒子即使在高温下也能保持其球形，并阻止形成均匀的复合结构。获得的结果丰富了我们对基于皱缩石墨烯和金属纳米颗粒的复合材料形成过程的理解。