arXivDaily arXiv每日学术速递 周一至周五更新
北美退伍军人节(Veterans Day),12 日无更新
arXiv 1102.5632cond-mat.mtrl-sci
收藏

碳基纳米结构复合薄膜的弹性、力学和光电性能的计算机模拟

Carbon-based nanostructured composite films: elastic, mechanical and optoelectronic properties derived from computer simulations

Maria Fyta, Christos Mathioudakis, Ioannis N. Remediakis, Pantelis C. Kelires

摘要:

在这篇综述中,我们提出了我们最近的计算工作的碳基纳米结构复合材料。这些材料由嵌入在无定形碳基质中的碳微晶组成,并在这里通过经典和半经验量子力学模拟进行建模。我们调查这些材料的能量,机械弹性,和光电性能。一旦讨论了复合材料的稳定性,我们就开始计算它们的弹性模量和常数,它们的各向异性和弹性恢复。在下一步,我们专注于金刚石复合材料,这被认为是最稳定的复合材料中研究,并超越了弹性制度,以研究其理想的断裂。最后,对于这些材料,计算了电子态密度、介电函数和光学响应,并将其与结构中的无序联系起来。我们的研究结果揭示了这些材料在纳米技术应用中的高潜力,特别是作为超硬涂层。

英文摘要:

In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and semi-empirical quantum-mechanical simulations. We investigate the energetics, mechano-elastic, and optoelectronic properties of these materials. Once the stability of the composites is discussed, we move on to the calculation of their elastic moduli and constants, their anisotropy and elastic recovery. At a next step, we focus on diamond composites, which were found to be the most stable among the composites studied, and went beyond the elastic regime to investigate their ideal fracture. Finally, for these materials, the electronic density of states, dielectric function, and optical response were calculated and linked to the disorder in the structures. Our findings unveil the high potential of these materials in nanotechnological applications, especially as ultlra-hard coatings.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑